Information card for entry 2237544

Structure parameters

• Common name: 3,4-Diaminobenzonitrile
• Chemical name: 3,4-Diaminobenzonitrile
• Formula: C7 H7 N3
• Calculated formula: C7 H7 N3
• SMILES: Nc1c(N)cc(C#N)cc1
• Title of publication: 3,4-Diaminobenzonitrile
• Authors of publication: Geiger, David K.; Parsons, Dylan E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o452
• a: 8.858 ± 0.003 Å
• b: 10.536 ± 0.004 Å
• c: 8.16 ± 0.003 Å
• α: 90°
• β: 116.213 ± 0.012°
• γ: 90°
• Cell volume: 683.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1103
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes