Information card for entry 2205977

Structure parameters

• Chemical name: 4-Chloro-2,6-bis(hydroxymethyl)phenol
• Formula: C8 H9 Cl O3
• Calculated formula: C8 H9 Cl O3
• SMILES: Clc1cc(c(O)c(c1)CO)CO
• Title of publication: 4-Chloro-2,6-bis(hydroxymethyl)phenol
• Authors of publication: Chu, Zhao-Lian; Huang, Wei; Gou, Shao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1624 - o1626
• a: 7.346 ± 0.002 Å
• b: 14.306 ± 0.004 Å
• c: 8.396 ± 0.002 Å
• α: 90°
• β: 113.447 ± 0.004°
• γ: 90°
• Cell volume: 809.5 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes