Information card for entry 4037913

Structure parameters

• Formula: C20 H13 N5 S
• Calculated formula: C20 H13 N5 S
• SMILES: c1nnc(c2ccc(cc2)N2c3c(cccc3)Sc3c2cccc3)nn1
• Title of publication: Donor-acceptor 1,2,4,5-Tetrazines Prepared by Buchwald-Hartwig Cross-Coupling Reaction and Their Photoluminescence Turn-on Property by Inverse Electron Demand Diels-Alder Reaction.
• Authors of publication: Qu, Yangyang; Pander, Piotr Henryk; Vybornyi, Oleh; Vasylieva, Marharyta; Guillot, Régis; Miomandre, Fabien; Dias, Fernando B.; Skabara, Peter J.; Data, Przemyslaw; Clavier, Gilles; Audebert, Pierre
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.7253 ± 0.0006 Å
• b: 7.5932 ± 0.0005 Å
• c: 21.9133 ± 0.0011 Å
• α: 90°
• β: 92.088 ± 0.002°
• γ: 90°
• Cell volume: 1617.14 ± 0.17 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No