Information card for entry 2015985

Structure parameters

• Chemical name: 4,4'-(cyclohexane-1,1'-diyl)diphenol–4-chlorophenol (1/1)
• Formula: C24 H25 Cl O3
• Calculated formula: C24 H25 Cl O3
• SMILES: Clc1ccc(O)cc1.Oc1ccc(C2(CCCCC2)c2ccc(O)cc2)cc1
• Title of publication: Inclusion of chlorophenols by 4,4'-(cyclohexane-1,1-diyl)diphenol: structures and kinetics of decomposition
• Authors of publication: Luigi R. Nassimbeni; Hong Su
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o319 - o322
• a: 6.2593 ± 0.0002 Å
• b: 10.8408 ± 0.0003 Å
• c: 15.6476 ± 0.0006 Å
• α: 99.705 ± 0.001°
• β: 92.366 ± 0.001°
• γ: 105.376 ± 0.002°
• Cell volume: 1004.99 ± 0.06 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes