Information card for entry 7108183

Structure parameters

• Common name: 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol 3- methylcyclohexanone clathrate
• Chemical name: 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol 3-methylcyclohexanone clathrate
• Formula: C44 H46 O4
• Calculated formula: C44 H46 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: 6.2924 ± 0.0004 Å
• b: 17.7601 ± 0.0011 Å
• c: 16.1586 ± 0.001 Å
• α: 90°
• β: 94.047 ± 0.001°
• γ: 90°
• Cell volume: 1801.28 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No