Information card for entry 4077182

Structure parameters

• Chemical name: Hexamethylbenzene
• Formula: C12 H18
• Calculated formula: C12 H18
• SMILES: c1(c(c(C)c(c(c1C)C)C)C)C
• Title of publication: Electron Redistribution of Aromatic Ligands in (Arene)Cr(CO)3Complexes. Structural (Bond-Length) Changes as Quantitative Measures
• Authors of publication: Le Maguères, P.; Lindeman, S. V.; Kochi, J. K.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 115
• a: 5.2602 ± 0.0002 Å
• b: 6.199 ± 0.0003 Å
• c: 8.004 ± 0.0003 Å
• α: 103.818 ± 0.001°
• β: 98.718 ± 0.001°
• γ: 100.192 ± 0.001°
• Cell volume: 244.258 ± 0.018 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections: 0.1781
• Weighted residual factors for significantly intense reflections: 0.133
• Goodness-of-fit parameter for all reflections: 1.091
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No