Information card for entry 2214215

Structure parameters

• Chemical name: 4-(5-Bromo-1,3-dioxoisoindolin-2-yl)benzoic acid N,N-dimethylformamide solvate
• Formula: C18 H15 Br N2 O5
• Calculated formula: C18 H15 Br N2 O5
• SMILES: Brc1cc2C(=O)N(C(=O)c2cc1)c1ccc(cc1)C(=O)O.O=CN(C)C
• Title of publication: 4-(5-Bromo-1,3-dioxoisoindolin-2-yl)benzoic acid <i>N</i>,<i>N</i>-dimethylformamide solvate
• Authors of publication: Liang, Zu-Pei; Li, Jian; Yang Hua; Wang, Hong-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3065 - o3065
• a: 5.9686 ± 0.0009 Å
• b: 8.3214 ± 0.0012 Å
• c: 19.058 ± 0.003 Å
• α: 101.231 ± 0.002°
• β: 93.417 ± 0.003°
• γ: 107.273 ± 0.002°
• Cell volume: 879.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes