Information card for entry 2234249

Structure parameters

• Chemical name: 3,5-Bis(adamantan-1-yl)-1-methoxybenzene
• Formula: C27 H36 O
• Calculated formula: C27 H36 O
• SMILES: O(c1cc(C23CC4CC(C2)CC(C3)C4)cc(c1)C12CC3CC(C1)CC(C2)C3)C
• Title of publication: 3,5-Bis(adamantan-1-yl)-1-methoxybenzene
• Authors of publication: Li, Peng-Fei; Sun, Jian-Zi; Wang, Ling; Lv, Ya-Li; Liu, Li-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1182
• a: 10.4672 ± 0.0012 Å
• b: 20.17 ± 0.002 Å
• c: 10.9202 ± 0.0013 Å
• α: 90°
• β: 117.909 ± 0.003°
• γ: 90°
• Cell volume: 2037.4 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes