Information card for entry 7223426

Structure parameters

• Formula: C16 H21 Br O Si
• Calculated formula: C16 H21 Br O Si
• SMILES: Brc1cc2ccc(O[Si](C)(C)C(C)(C)C)cc2cc1
• Title of publication: Methyl and t-butyl group rotation in a molecular solid: (1)H NMR spin-lattice relaxation and X-ray diffraction.
• Authors of publication: Beckmann, Peter A.; Moore, Curtis E.; Rheingold, Arnold L.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 1720 - 1726
• a: 7.0513 ± 0.0003 Å
• b: 7.6501 ± 0.0002 Å
• c: 15.5178 ± 0.0007 Å
• α: 90°
• β: 101.367 ± 0.001°
• γ: 90°
• Cell volume: 820.66 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No