Information card for entry 4512517

Structure parameters

• Formula: C8 H11 N
• Calculated formula: C8 H11 N
• SMILES: c1ccc(N)c(C)c1C
• 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: 5.1685 ± 0.0004 Å
• b: 5.5274 ± 0.0003 Å
• c: 12.422 ± 0.004 Å
• α: 90°
• β: 100.871 ± 0.015°
• γ: 90°
• Cell volume: 348.51 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No