Information card for entry 7108181

Structure parameters

• Common name: (R,R)-(-)-1,6-Bis(o-chlorophenyl)-1,6-diphenylhexa-2,4-diyn- 1,6-diol 3-methylcyclohexanone clathrate
• Chemical name: (R,R)-(-)-1,6-Bis(o-chlorophenyl)-1,6-diphenylhexa-2,4-diyn-1,6-diol 3-methylcyclohexanone clathrate
• Formula: C44 H44 Cl2 O4
• Calculated formula: C44 H44 Cl2 O4
• Title of publication: Enhanced enantioselectivity of 3-methylcyclohexanone by mixed diol host compounds
• Authors of publication: L.R.Nassimbeni; Hong Su; Tanith-Lee Curtin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8526
• a: 8.4671 ± 0.0012 Å
• b: 8.9149 ± 0.0013 Å
• c: 13.1177 ± 0.0019 Å
• α: 91.426 ± 0.003°
• β: 100.286 ± 0.002°
• γ: 102.834 ± 0.002°
• Cell volume: 947.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No