Information card for entry 2012930

Structure parameters

• Chemical name: 1-(4-aminophenyl)-2-phenyldiazene 2-oxide
• Formula: C12 H11 N3 O
• Calculated formula: C12 H11 N3 O
• SMILES: N(=Nc1ccc(cc1)N)(=O)c1ccccc1
• Title of publication: Orthorhombic polymorphs of two <i>trans</i>-4-aminoazoxybenzenes
• Authors of publication: Ejsmont, Krzysztof; Broda, Małgorzata; Domański, Andrzej; Kyzioł, Janusz B.; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o545 - o548
• a: 12.058 ± 0.002 Å
• b: 7.054 ± 0.001 Å
• c: 24.398 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2075.2 ± 0.6 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.058
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes