Information card for entry 2237202

Structure parameters

• Chemical name: 2-(Adamantan-1-yl)-1,3-bis(4-methylphenyl)propan-2-ol
• Formula: C27 H34 O
• Calculated formula: C27 H34 O
• SMILES: OC(Cc1ccc(cc1)C)(Cc1ccc(cc1)C)C12CC3CC(CC(C3)C2)C1
• Title of publication: 2-(Adamantan-1-yl)-1,3-bis(4-methylphenyl)propan-2-ol
• Authors of publication: Babjaková, Eva; Bartoš, Peter; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o108
• a: 6.4065 ± 0.0002 Å
• b: 13.1474 ± 0.0004 Å
• c: 13.3466 ± 0.0004 Å
• α: 70.718 ± 0.003°
• β: 81.7 ± 0.003°
• γ: 80.134 ± 0.003°
• Cell volume: 1040.75 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes