Information card for entry 7120810

Structure parameters

• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: N(/N=C(c1ncccc1)\C#N)c1ccccc1
• Title of publication: Reversible Regulating of Crystal Structures Based on Isomerization of Phenylhydrazones
• Authors of publication: Ma, Lulu; Yuan, Zexing; Huang, Zhenguo; Jin, Jingyi; Cao, Duxia; Guan, Ruifang; Chen, Qifeng; sun, xuan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.2896 ± 0.0008 Å
• b: 5.593 ± 0.0003 Å
• c: 16.4363 ± 0.0009 Å
• α: 90°
• β: 108.323 ± 0.006°
• γ: 90°
• Cell volume: 1159.75 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No