Information card for entry 2237990

Structure parameters

• Common name: 3,4-diaminobenzonitrile
• Chemical name: 3,4-Diaminobenzonitrile
• Formula: C7 H7 N3
• Calculated formula: C7 H7 N3
• SMILES: N#Cc1ccc(c(c1)N)N
• Title of publication: An orthorhombic polymorph of 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: 5
• Pages of publication: o658
• a: 17.425 ± 0.003 Å
• b: 4.5225 ± 0.0008 Å
• c: 8.6167 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 679 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes