Information card for entry 2221321

Structure parameters

• Chemical name: 4,5-Diaminobenzene-1,2-dicarbonitrile
• Formula: C8 H6 N4
• Calculated formula: C8 H6 N4
• SMILES: Nc1c(N)cc(c(c1)C#N)C#N
• Title of publication: 4,5-Diaminobenzene-1,2-dicarbonitrile
• Authors of publication: Zhang, Xiuwen; Wang, Wei; Jiang, Jianzhuang; Ni, Zhonghai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o837
• a: 8.2966 ± 0.0011 Å
• b: 17.1 ± 0.002 Å
• c: 5.5295 ± 0.0007 Å
• α: 90°
• β: 102.256 ± 0.002°
• γ: 90°
• Cell volume: 766.6 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes