Information card for entry 2241795

Structure parameters

• Chemical name: 4-Bromo-2-((1<i>E</i>)-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminiumyl}methyl)-6-methoxybenzen-1-olate
• Formula: C12 H16 Br N O5
• Calculated formula: C12 H16 Br N O5
• SMILES: Brc1cc(OC)c([O-])c(c1)/C=[NH+]/C(CO)(CO)CO
• Title of publication: Zwitterionic 4-bromo-6-methoxy-2-{[tris(hydroxymethyl)methyl]iminiumylmethyl}phenolate: crystal structure and Hirshfeld surface analysis
• Authors of publication: Lee, See Mun; Lo, Kong Mun; Tan, Sang Loon; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1223 - 1227
• a: 12.2872 ± 0.0009 Å
• b: 10.7186 ± 0.0008 Å
• c: 10.583 ± 0.0008 Å
• α: 90°
• β: 108.462 ± 0.001°
• γ: 90°
• Cell volume: 1322.06 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes