Information card for entry 4118732

Structure parameters

• Formula: C33 H40
• Calculated formula: C33 H40
• Title of publication: Experimental Verification of the Homoaromaticity of 1,3,5-Cycloheptatriene and Evaluation of the Aromaticity of Tropone and the Tropylium Cation by Use of the Dimethyldihydropyrene Probe
• Authors of publication: Richard Vaughan Williams; W. Daniel Edwards; Pengrong Zhang; David J. Berg; Reginald H. Mitchell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16742 - 16752
• a: 15.2931 ± 0.0005 Å
• b: 15.5885 ± 0.0004 Å
• c: 11.6512 ± 0.0003 Å
• α: 90°
• β: 110.74 ± 0.001°
• γ: 90°
• Cell volume: 2597.61 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1123
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No