Information card for entry 2103025

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: 9.271 ± 0.001 Å
• b: 10.923 ± 0.001 Å
• c: 21.306 ± 0.002 Å
• α: 100.77 ± 0.01°
• β: 102.53 ± 0.01°
• γ: 90.02 ± 0.01°
• Cell volume: 2067.2 ± 0.4 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0479
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes