Information card for entry 2103033

Structure parameters

• Chemical name: 1:1 rac-1,2-cyclohexanediol triphenylphosphine oxide
• Formula: C24 H27 O3 P
• Calculated formula: C24 H27 O3 P
• Title of publication: An unexpected co-crystal with a variable degree of order: 1:1 <i>rac</i>-1,2-cyclohexanediol/triphenylphosphine oxide
• Authors of publication: Siegler, Maxime A.; Fu, Yigang; Simpson, Greg H.; King, Daniel P.; Parkin, Sean; Brock, Carolyn Pratt
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: 912 - 925
• a: 42.092 ± 0.006 Å
• b: 9.348 ± 0.002 Å
• c: 10.997 ± 0.002 Å
• α: 90°
• β: 100.51 ± 0.01°
• γ: 90°
• Cell volume: 4254.5 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No