Information card for entry 4021899

Structure parameters

• Chemical name: 1,3,5,7,9-penta-tert-butylcorannulene
• Formula: C40 H50
• Calculated formula: C39.93 H49.9
• Title of publication: X-ray and Density Functional Theory Structural Study of 1,3,5,7,9-Penta-tert-butylcorannulene, C~40~H~50~
• Authors of publication: Yulia Sevryugina; Andrey Yu. Rogachev; Edward A. Jackson; Lawrence T. Scott; Marina A. Petrukhina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6615 - 6618
• a: 30.19 ± 0.003 Å
• b: 23.5668 ± 0.0018 Å
• c: 25.858 ± 0.002 Å
• α: 90°
• β: 115.333 ± 0.002°
• γ: 90°
• Cell volume: 16629 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.2313
• Residual factor for significantly intense reflections: 0.1692
• Weighted residual factors for significantly intense reflections: 0.299
• Weighted residual factors for all reflections included in the refinement: 0.3267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No