Information card for entry 2228816

Structure parameters

• Chemical name: Ethanaminium 3,4,5,6-tetrabromo-2-(methoxycarbonyl)benzoate methanol monosolvate
• Formula: C12 H15 Br4 N O5
• Calculated formula: C12 H15 Br4 N O5
• SMILES: Brc1c(C(=O)[O-])c(C(=O)OC)c(Br)c(Br)c1Br.[NH3+]CC.OC
• Title of publication: Ethanaminium 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: 1
• Pages of publication: o200
• a: 9.4651 ± 0.0008 Å
• b: 25.6544 ± 0.0019 Å
• c: 8.3365 ± 0.0006 Å
• α: 90°
• β: 112.787 ± 0.001°
• γ: 90°
• Cell volume: 1866.3 ± 0.2 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: 0.1295
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes