Information card for entry 7052951

Structure parameters

• Formula: C29 H30 N8 O3
• Calculated formula: C29 H30 N8 O3
• SMILES: c1(ccccc1)NC(=O)N/N=C/c1ncccc1.CC(=O)C
• 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: 17.889 ± 0.003 Å
• b: 8.6684 ± 0.0009 Å
• c: 18.288 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2835.9 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2082
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No