Information card for entry 2235623

Structure parameters

• Common name: 4-nitrobenzyl alcohol
• Chemical name: (4-nitrophenyl)methanol
• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: OCc1ccc(N(=O)=O)cc1
• Title of publication: (4-Nitrophenyl)methanol
• Authors of publication: Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2012
• a: 6.2216 ± 0.0005 Å
• b: 7.4096 ± 0.0006 Å
• c: 7.7833 ± 0.0006 Å
• α: 110.867 ± 0.002°
• β: 93.667 ± 0.002°
• γ: 90.748 ± 0.003°
• Cell volume: 334.34 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes