Information card for entry 4110098

Structure parameters

• Formula: C24 H24
• Calculated formula: C24 H24
• SMILES: c12c(C)ccc(C)c1c1c(C)ccc(C)c1c1c(C)ccc(C)c21
• Title of publication: 1,4,5,8,9,12-Hexamethyltriphenylene. A Molecule with a Flipping Twist
• Authors of publication: Yi Wang; Andrew D Stretton; Mark C McConnell; Peter A. Wood; Simon Parsons; John B Henry; Andrew R Mount; Trent H Galow
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 13193 - 13200
• a: 11.7766 ± 0.0007 Å
• b: 8.3887 ± 0.0005 Å
• c: 53.66 ± 0.003 Å
• α: 90°
• β: 90.134 ± 0.003°
• γ: 90°
• Cell volume: 5301.1 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections: 0.2025
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9719
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No