Information card for entry 1552299

Structure parameters

• Chemical name: 3-(3,5-Dichlorophenyl)benzene-1,2-diol
• Formula: C12 H8 Cl2 O2
• Calculated formula: C12 H8 Cl2 O2
• SMILES: Clc1cc(cc(Cl)c1)c1c(O)c(O)ccc1
• Title of publication: 3-(3,5-Dichlorophenyl)benzene-1,2-diol
• Authors of publication: Dhakal, Ram; Parkin, Sean; Lehmler, Hans-Joachim
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 9
• Pages of publication: x191202
• a: 6.2198 ± 0.0003 Å
• b: 16.9271 ± 0.0008 Å
• c: 10.446 ± 0.0005 Å
• α: 90°
• β: 101.013 ± 0.003°
• γ: 90°
• Cell volume: 1079.53 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0463
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes