Information card for entry 4022510

Structure parameters

• Chemical name: 1,4-bis-(mesitoyl)-2,3,5,6-tetramethylbenzene
• Formula: C30 H34 O2
• Calculated formula: C30 H34 O2
• SMILES: c1(c(c(C)c(c(c1C)C(=O)c1c(cc(cc1C)C)C)C)C(=O)c1c(cc(cc1C)C)C)C
• Title of publication: Conformational Studies by Dynamic NMR. 94. Cogwheel Pathway for the Stereomutations of Durene Derivatives Containing the Mesityl Ring
• Authors of publication: Carmine Coluccini; Stefano Grilli; Lodovico Lunazzi; Andrea Mazzanti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7266 - 7273
• a: 8.4917 ± 0.0004 Å
• b: 8.6147 ± 0.0004 Å
• c: 9.2869 ± 0.0005 Å
• α: 66.874 ± 0.001°
• β: 84.162 ± 0.001°
• γ: 76.785 ± 0.001°
• Cell volume: 608.18 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.1813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No