Information card for entry 4027752

Structure parameters

• Formula: C57 H69 Br Cl9 N9 O3
• Calculated formula: C57 H45 Br Cl9 N9 O3
• Title of publication: Molecular Design of Organic Superbases, Azacalix[3](2,6)pyridines: Catalysts for 1,2- and 1,4-Additions
• Authors of publication: Natsuko Uchida; Junpei Kuwabara; Ayako Taketoshi; Takaki Kanbara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10631 - 10637
• a: 10.364 ± 0.003 Å
• b: 30.543 ± 0.009 Å
• c: 19.545 ± 0.006 Å
• α: 90°
• β: 101.745 ± 0.004°
• γ: 90°
• Cell volume: 6057 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1979
• Weighted residual factors for all reflections included in the refinement: 0.5033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No