Information card for entry 2012149

Structure parameters

• Chemical name: 4-[(2-nitrophenyl)azo]phenol
• Formula: C12 H9 N3 O3
• Calculated formula: C12 H9 N3 O3
• SMILES: Oc1ccc(N=Nc2c(N(=O)=O)cccc2)cc1
• Title of publication: Differently coloured polymorphs of 4-[(2-nitrophenyl)azo]phenol
• Authors of publication: Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 961 - 964
• a: 3.823 ± 0.001 Å
• b: 23.014 ± 0.008 Å
• c: 25.437 ± 0.009 Å
• α: 90°
• β: 92.73 ± 0.03°
• γ: 90°
• Cell volume: 2235.5 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.195
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes