Information card for entry 7228112

Structure parameters

• Chemical name: 4-Methyl 3-nitrobenzoic acid
• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• Title of publication: Reorganized, weak C‒H⋯O interactions directly modify the mechanical properties and compaction performance of a series of nitrobenzoic acids
• Authors of publication: Singaraju, Aditya B.; Nguyen, Kyle; Swenson, Dale C.; Iyer, Mamta; Haware, Rahul V.; Stevens, Lewis L.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.4313 ± 0.0003 Å
• b: 21.1153 ± 0.0006 Å
• c: 10.3853 ± 0.0004 Å
• α: 90°
• β: 99.921 ± 0.001°
• γ: 90°
• Cell volume: 1605.23 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No