Information card for entry 7052952

Structure parameters

• Formula: C13 H12 N4 O
• Calculated formula: C13 H12 N4 O
• SMILES: c1(ccccc1)NC(=O)N/N=C/c1ccccn1
• Title of publication: Photochromism of (E)-4-phenyl-1-(pyridine-2-ylmethylene)semicarbazide
• Authors of publication: Lin, Lirong; Fan, Weizhen; Chen, Shui; Ma, Jie; Hu, Wangxia; Lin, Yiji; Zhang, Hui; Huang, Rongbin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 12
• Pages of publication: 2562
• a: 5.1873 ± 0.0003 Å
• b: 9.245 ± 0.0005 Å
• c: 25.3594 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1216.15 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0544
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No