Structure elucidation articles within Nature Communications

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  • Article
    | Open Access

    So far, only homoleptic N2 complexes of silicon have been reported under matrix-isolation conditions including but the activation of more inert nitrogen by silylenes remains challenging. Here the authors report on the activation of dinitrogen by silylenes under cryogenic conditions.

    • Liyan Cai
    • , Bing Xu
    •  & Xuefeng Wang

  • Article
    | Open Access

    Despite the structural significance of boroxines in different classes of materials, their applicability in aqueous media is limited by their hydrolytic instability. Here, the authors discovered a water-stable boroxine structure with excellent pH stability and water-compatible dynamic covalent bonds.

    • Xiaopei Li
    • , Yongjie Zhang
    •  & Guangyan Qing

  • Article
    | Open Access

    Inter-fullerene conjugates are non-naturally occurring carbon allotropes. Here the authors report on the chemical synthesis and solid-state structure of three inter-[60]fullerene hybrids with inherent chirality.

    • Yoshifumi Hashikawa
    • , Shu Okamoto
    •  & Yasujiro Murata

  • Article
    | Open Access

    Single crystal X-ray diffraction is one of the most powerful structure elucidation tools, but it’s challenging to determine complex structures. Here the authors report a metal-organic framework for encapsulation and immobilization of various guests using highly ordered internal water network, obtaining high quality atomic-resolution data.

    • Yuki Wada
    • , Pavel M. Usov
    •  & Masaki Kawano

  • Article
    | Open Access

    Despite the rich coordination chemistry, hydroxylamines are rarely used as ligands for transition metal coordination compounds. Here the authors designed macrocyclic poly-N-hydroxylamines that form complexes containing a d-metal ion and coordinate by up to six hydroxylamine fragments.

    • Vladislav K. Lesnikov
    • , Ivan S. Golovanov
    •  & Alexey Yu. Sukhorukov

  • Article
    | Open Access

    The phenyl ring is a basic structural element in chemistry. Here, the authors show the design, synthesis, and validation of 2-oxabicyclo[2.2.2]octane as a new saturated bioisostere with improved physicochemical properties

    • Vadym V. Levterov
    • , Yaroslav Panasiuk
    •  & Pavel K. Mykhailiuk

  • Article
    | Open Access

    Synthesis of buckybowls has remained challenging due to the inherent high strain induced by the curvature. Herein, the authors report the synthesis of two bowl-shaped polycyclic aromatics with three chalcogen atoms and three methylene groups embedded at the bay regions of hexa-peri-hexabenzocoronene and demonstrate guest host complexation with trithiasupersumanene.

    • Yixun Sun
    • , Xin Wang
    •  & Junfa Wei

  • Article
    | Open Access

    Reversals are structural motifs found in helical polymers that are difficult to determine experimentally. Here, the authors turn to photochemical electrocyclization as a tool to establish their presence and estimate excess screw sense in solution.

    • Francisco Rey-Tarrío
    • , Rafael Rodríguez
    •  & Félix Freire

  • Article
    | Open Access

    Cyanoarene-based photocatalysts are widely used due to their catalytic performance, but the formation of the active species and its potential degradation pathways are poorly understood. Here, the authors investigate these pathways under commonly-used photoredox-mediated reaction conditions.

    • Yonghwan Kwon
    • , Jungwook Lee
    •  & Min Sang Kwon

  • Article
    | Open Access

    The occurrence of isomers of the bicyclic octapeptide α-amanitin, which presents a macrolactam with a tryptathionine cross-link forming a handle, has been reported under the term of atropoisomers. Here, the authors synthesize its analogs and analyse their isomers, proposing and describing for them the term ansamer.

    • Guiyang Yao
    • , Simone Kosol
    •  & Roderich D. Süssmuth

  • Article
    | Open Access

    Ribosomally synthesized and post-translationally modified peptides are a source of antimicrobials. Here, the authors report a platform for the rapid evaluation and characterization of biosynthetic gene clusters that enables the identification of 30 structurally diverse modified peptides, including three showing antimicrobial activities.

    • Richard S. Ayikpoe
    • , Chengyou Shi
    •  & Huimin Zhao

  • Article
    | Open Access

    The design of high energy density materials (HEDM) with good detonation performance but which are also safe to handle is challenging. Here, the authors synthesize a PTX analogue and incorporate explosophoric groups to obtain an HEDM with improved detonation performance but low impact and friction sensitivity.

    • Jie Li
    • , Yubing Liu
    •  & Siping Pang

  • Article
    | Open Access

    Tetraphenylammonium (Ph4N+) salts remain synthetically inaccessible despite their simple chemical structure. Here, the authors have synthesized Ph4N+ salts and provided characterization including a single-crystal X-ray structure.

    • Hikaru Fujita
    • , Ozora Sasamoto
    •  & Munetaka Kunishima

  • Article
    | Open Access

    Unlike other halogen atoms, the ability for fluorine to exist in a [C–X–C]+ connectivity pattern has only been shown in spectroscopic studies. Here the authors present a single crystal structure of a fluoronium cation, characterized by X-ray diffraction.

    • Kurt F. Hoffmann
    • , Anja Wiesner
    •  & Sebastian Riedel

  • Article
    | Open Access

    Determination of 3D molecular structures remains challenging for natural products or organic compounds available in minute amounts. Here, the authors determine the structure of complex molecules, including few micrograms of briarane B-3 isolated from Briareum asbestinums, through measurement of 1H residual chemical shift anisotropy.

    • Nilamoni Nath
    • , Juan Carlos Fuentes-Monteverde
    •  & Christian Griesinger

  • Article
    | Open Access

    Single crystal X-ray diffraction is an invaluable tool for molecular structure determination, but growing single crystals is often an arduous process. Here the authors find that the structures of a wide array of molecules can be determined by SCXRD when included in hydrogen-bonded guanidinium organosulfonate host frameworks in a single-step crystallization.

    • Yuantao Li
    • , Sishuang Tang
    •  & Michael D. Ward

  • Article
    | Open Access

    Little is known about interactions between two antiaromatic molecules. Here, the authors synthesised a cyclophane, in which two antiaromatic porphyrin moieties adopt a stacked face-to-face geometry with a distance shorter than the sum of the van der Waals radii of the atoms involved.

    • Ryo Nozawa
    • , Jinseok Kim
    •  & Hiroshi Shinokubo

  • Article
    | Open Access

    Cis-trans lactam amide rotation is a fundamental process and its understanding might aid molecular design. Here, the authors report the synthesis and study of bicyclic lactams which undergo spin through 360 degrees as in open-chain amides, due to the occurrence of nitrogen pyramidalization.

    • Yuko Otani
    • , Xin Liu
    •  & Tomohiko Ohwada

  • Article
    | Open Access

    Calixarenes are cyclic oligomers obtained by condensation reactions between phenols and formaldehyde and usually include up to eight phenolic subunits. Here the authors demonstrate the synthesis of calixarenes with up to 90 phenolic subunits with up to 65% yield via a scalable process.

    • Vincent Guérineau
    • , Marion Rollet
    •  & Vincent Huc

  • Article
    | Open Access

    Superplasticity enables processing on hard-to-work solids but superelastic deformation, especially in a single-crystal-to-single-crystal manner, was not demonstrated for organic crystals so far. Here the authors demonstrate a single-crystal-to-single-crystal superplasticity in a crystal of N,N-dimethyl-4-nitroaniline.

    • Satoshi Takamizawa
    • , Yuichi Takasaki
    •  & Noriaki Ozaki

  • Article
    | Open Access

    Strobilurins are fungal metabolites that inspired the creation of β-methoxyacrylate agricultural fungicides. Here, Nofiani et al. identify the strobilurin biosynthesis gene cluster, encoding a polyketide synthase as well as an FAD-dependent oxygenase for an oxidative rearrangement leading to β-methoxyacrylate formation.

    • Risa Nofiani
    • , Kate de Mattos-Shipley
    •  & Russell J. Cox

  • Article
    | Open Access

    Indeno[1,2-b]fluorene (IF) is an extremely reactive polycyclic conjugated hydrocarbon with antiaromatic character, thus it has not been detected to date. Here, the authors present the successful generation and characterisation of IF both on-surface and in-solution.

    • Zsolt Majzik
    • , Niko Pavliček
    •  & Leo Gross

  • Article
    | Open Access

    The complexity of rotaxane dendrimers poses a great synthetic challenge and the synthesis of higher generation rotaxane dendrimers has therefore rarely been reported. Here the authors report the synthesis of acid-base switchable rotaxane dendrimers up to generation 4 and demonstrate the uptake and release of guest molecules.

    • Chak-Shing Kwan
    • , Rundong Zhao
    •  & Ken Cham-Fai Leung

  • Article
    | Open Access

    It has been proposed that stacking antiaromatic molecules can build three-dimensional aromaticity, but this claim has lacked experimental validation. Here the authors report that π–π stacked antiaromatic porphyrins display significantly reduced antiaromaticity in solid state and in solution.

    • Ryo Nozawa
    • , Hiroko Tanaka
    •  & Hiroshi Shinokubo

  • Article
    | Open Access

    Artificial light-harvesting systems cannot self-assemble into photon-capturing structures that can reversibly switch into an inactive state. Here, the authors describe a simple and robust dipeptide construct which self-assembles to fibrils, platelets or nanospheres with varying optical properties.

    • Georgios Charalambidis
    • , Evangelos Georgilis
    •  & Teodor Silviu Balaban

  • Article
    | Open Access

    Water-soluble supramolecular polymers assemble from individual building blocks, but there is a lack of understanding as to how the properties depend on the components. Here the authors show how the introduction of chiral groups can affect the structural features and dynamic behaviour of the polymer.

    • Matthew B. Baker
    • , Lorenzo Albertazzi
    •  & E.W. Meijer

  • Article
    | Open Access

    There is a trade-off between increasing thickness of active layers in organic photovoltaic cells to be compatible with modern printing techniques and decreasing it to improve the device performance. Sun et al.report a nematic liquid crystalline molecular electron donor material used in thick layers.

    • Kuan Sun
    • , Zeyun Xiao
    •  & David J. Jones

  • Article |

    The detailed interactions of membrane proteins with their lipid environment are poorly understood. Sonntaget al. use low-resolution X-ray crystallographic data and molecular dynamics simulations to study the manner in which the sarcoendoplasmic reticulum Ca2+–ATPase adapts to different membrane environments.

    • Yonathan Sonntag
    • , Maria Musgaard
    •  & Lea Thøgersen

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