Information card for entry 4323526

Structure parameters

• Common name: 10-chloro cyanocobalamin solvate
• Chemical name: 10-Chloro cyanocobalamin solvate
• Formula: C66 H135 Cl Co N14 O39 P
• Calculated formula: C66 H87 Cl Co N14 O39.1 P
• Title of publication: Cis Effects in the Cobalt Corrins. 1. Crystal Structures of 10-Chloroaquacobalamin Perchlorate, 10-Chlorocyanocobalamin, and 10-Chloromethylcobalamin
• Authors of publication: Kenneth L. Brown; Shifa Cheng; Xiang Zou; Jeffrey D. Zubkowski; Edward J. Valente; Leanne Knapton; Helder M. Marques
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 3666 - 3675
• a: 16.235 ± 0.033 Å
• b: 21.853 ± 0.046 Å
• c: 26.755 ± 0.081 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9492 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1966
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.0504
• Goodness-of-fit parameter for all reflections: 0.894
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No