Information card for entry 1554111

Structure parameters

• Common name: 2-O form (I)
• Formula: C6 H7 N3 O S
• Calculated formula: C6 H7 N3 O S
• SMILES: s1c(/C=N/NC(=O)N)ccc1
• Title of publication: Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups
• Authors of publication: Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 43
• Pages of publication: 24933
• a: 11.7088 ± 0.0013 Å
• b: 5.4866 ± 0.0006 Å
• c: 12.494 ± 0.0015 Å
• α: 90°
• β: 100.697 ± 0.012°
• γ: 90°
• Cell volume: 788.69 ± 0.16 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No