Information card for entry 7117258

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: A thermal expansion investigation of the melting point anomaly in trihalomesitylenes
• Authors of publication: Viswanadha G. Saraswatula; Binoy K. Saha
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9829
• a: 5.2944 ± 0.0005 Å
• b: 6.2771 ± 0.0006 Å
• c: 8.0612 ± 0.0007 Å
• α: 104.026 ± 0.008°
• β: 98.839 ± 0.008°
• γ: 99.456 ± 0.008°
• Cell volume: 251.09 ± 0.04 ų
• Cell temperature: 262 ± 2 K
• Ambient diffraction temperature: 262 ± 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: 0.0959
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.254
• Weighted residual factors for all reflections included in the refinement: 0.2755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No