Information card for entry 4022321

Structure parameters

• Common name: benzaldehyde hemicarceplex
• Formula: C163 H152 N2 O29
• Calculated formula: C163 H152 N2 O29
• Title of publication: Through-Shell Alkyllithium Additions and Borane Reductions
• Authors of publication: Ralf Warmuth; Emily F. Maverick; Carolyn B. Knobler; Donald J. Cram
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 2077 - 2088
• a: 16.736 ± 0.013 Å
• b: 20.479 ± 0.015 Å
• c: 20.138 ± 0.014 Å
• α: 90°
• β: 99.53 ± 0.02°
• γ: 90°
• Cell volume: 6807 ± 9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.3532
• Residual factor for significantly intense reflections: 0.2045
• Weighted residual factors for significantly intense reflections: 0.5164
• Weighted residual factors for all reflections included in the refinement: 0.5872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No