Information card for entry 7120811

Structure parameters

• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: N(=C(c1ncccc1)\C#N)/Nc1ccccc1
• 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: 22.881 ± 0.002 Å
• b: 15.2104 ± 0.0008 Å
• c: 7.5406 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2624.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1203
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No