Information card for entry 2229747

Structure parameters

• Chemical name: 2-Methylanilinium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate
• Formula: C17 H17 Br4 N O5
• Calculated formula: C17 H17 Br4 N O5
• SMILES: Brc1c(C(=O)[O-])c(C(=O)OC)c(Br)c(Br)c1Br.[NH3+]c1c(cccc1)C.OC
• Title of publication: 2-Methylanilinium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate
• Authors of publication: Li, Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o900
• a: 8.1909 ± 0.0008 Å
• b: 13.5551 ± 0.0012 Å
• c: 19.5082 ± 0.0016 Å
• α: 90°
• β: 90.371 ± 0.001°
• γ: 90°
• Cell volume: 2165.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes