Information card for entry 2017606

Structure parameters

• Chemical name: benzene-1,2-diamine
• Formula: C6 H8 N2
• Calculated formula: C6 H8 N2
• SMILES: Nc1c(N)cccc1
• Title of publication: A new polymorph of benzene-1,2-diamine: isomorphism with 2-aminophenol and two-dimensional isostructurality of polymorphs
• Authors of publication: Czapik, Agnieszka; Gdaniec, Maria
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o198 - o201
• a: 7.533 ± 0.0017 Å
• b: 7.835 ± 0.0015 Å
• c: 20.098 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1186.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes