Information card for entry 2218664

Structure parameters

• Chemical name: 2-(1-adamantyl)-4-bromomethoxybenzene
• Formula: C17 H21 Br O
• Calculated formula: C17 H21 Br O
• SMILES: Brc1cc(C23CC4CC(CC(C4)C3)C2)c(OC)cc1
• Title of publication: 2-(1-Adamantyl)-4-bromoanisole at 123K
• Authors of publication: Cheng, Xiang-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1212
• a: 7.3815 ± 0.0011 Å
• b: 13.2067 ± 0.0019 Å
• c: 15.067 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1468.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes