Information card for entry 2224545

Structure parameters

• Chemical name: Methyl 4-nitrobenzoate
• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)C
• Title of publication: Methyl 4-nitrobenzoate
• Authors of publication: Wu, Hao; Xie, Min-Hao; Zou, Pei; Liu, Ya-Ling; He, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3096
• a: 7.109 ± 0.003 Å
• b: 17.092 ± 0.006 Å
• c: 7.193 ± 0.003 Å
• α: 90°
• β: 116.292 ± 0.004°
• γ: 90°
• Cell volume: 783.6 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes