Information card for entry 8105731

Structure parameters

• Formula: C9 H10 N2 O4
• Calculated formula: C9 H10 N2 O4
• Title of publication: The cocrystal 2-(dimethylammonio)-5-nitrobenzoate – 2-(dimethylamino)-5-nitrobenzoic acid, C9H10N2O4
• Authors of publication: Cui, Jianqiang; Men, Jing; Liu, Bin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 3
• Pages of publication: 489 - 491
• a: 9.722 ± 0.002 Å
• b: 10.805 ± 0.002 Å
• c: 10.947 ± 0.002 Å
• α: 67.938 ± 0.004°
• β: 66.25 ± 0.004°
• γ: 72.978 ± 0.004°
• Cell volume: 961.8 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.053
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No