Information card for entry 1512864

Structure parameters

• Formula: C6 H12 Cl2 Cu O2
• Calculated formula: C6 H12 Cl2 Cu O2
• SMILES: [Cu]1(Cl)(Cl)[OH][C@@H]2C[C@H]([OH]1)CCC2
• Title of publication: The separation of cis- and trans-1,3-cyclohexanediol isomers by copper complexation. Crystal structures of cis-1,3-cyclohexanediol and copper(II) chloride cis-1,3-cyclohexanediol complex
• Authors of publication: Ari Lehtonen; Raikko Kivekäs; Reijo Sillanpää
• Journal of publication: Polyhedron
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 1133 - 1138
• a: 12.1286 ± 0.0013 Å
• b: 19.002 ± 0.004 Å
• c: 8.1452 ± 0.0009 Å
• α: 90°
• β: 90.46 ± 0.01°
• γ: 90°
• Cell volume: 1877.1 ± 0.5 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: 0.0918
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No