Information card for entry 2230114

Structure parameters

• Chemical name: Bis[2-bromo-4-(2-hydroxyethyl)phenol] monohydrate
• Formula: C16 H20 Br2 O5
• Calculated formula: C16 H20 Br2 O5
• SMILES: O.Brc1cc(CCO)ccc1O
• Title of publication: Bis[2-bromo-4-(2-hydroxyethyl)phenol] monohydrate
• Authors of publication: Zhu, Jing; Yang, Wen-ge; Wang, Lu-lu; Wang, Kai; Hu, Yong-hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1109
• a: 5.979 ± 0.0012 Å
• b: 18.396 ± 0.004 Å
• c: 16.801 ± 0.003 Å
• α: 90°
• β: 98.83 ± 0.03°
• γ: 90°
• Cell volume: 1826 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes