Information card for entry 4107261

Structure parameters

• Chemical name: 1,4-di-tert.butyl-benzene
• Formula: C14 H22
• Calculated formula: C14 H22
• SMILES: c1(ccc(cc1)C(C)(C)C)C(C)(C)C
• Title of publication: Silylium-Arene Adducts: An Experimental and Theoretical Study
• Authors of publication: Muhammad Farooq Ibad; Peter Langer; Axel Schulz; Alexander Villinger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 21016 - 21027
• a: 6.331 ± 0.0004 Å
• b: 10.0315 ± 0.0006 Å
• c: 9.7425 ± 0.0006 Å
• α: 90°
• β: 95.923 ± 0.004°
• γ: 90°
• Cell volume: 615.44 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No