Information card for entry 2219243

Structure parameters

• Common name: 3,6-Dichlorocatechol
• Chemical name: 3,6-dichlorobenzene-1,2-diol
• Formula: C6 H4 Cl2 O2
• Calculated formula: C6 H4 Cl2 O2
• SMILES: Clc1c(O)c(O)c(Cl)cc1
• Title of publication: 3,6-Dichlorocatechol
• Authors of publication: Xie, An-Le; Ding, Tong-Jian; Cao, Xiao-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1746
• a: 7.4411 ± 0.0007 Å
• b: 10.1283 ± 0.001 Å
• c: 10.6448 ± 0.0008 Å
• α: 90°
• β: 119.903 ± 0.005°
• γ: 90°
• Cell volume: 695.45 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0329
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes