Information card for entry 4512518

Structure parameters

• Formula: C6 H14
• Calculated formula: C6 H14
• SMILES: C(C)(CC)(C)C
• Title of publication: New High Pressure Crystal Structures of 2,2-Dimethylbutane and 2,3-Dimethylaniline: Combined X-ray, Raman, and Theoretical Studies
• Authors of publication: Bąk, Joanna M.; Gajda, Roman; Woźniak, Krzysztof
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 45
• a: 9.8263 ± 0.0012 Å
• b: 8.162 ± 0.005 Å
• c: 6.9926 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 560.8 ± 0.4 ų
• Cell temperature: 294 ± 0.5 K
• Ambient diffraction temperature: 294 ± 0.5 K
• Number of distinct elements: 2
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No