Information card for entry 4323527

Structure parameters

• Common name: Methyl 10-chlorocobalamin acetone 20hydrate
• Chemical name: Methyl 10-chlorocobalamin acetone 20hydrate
• Formula: C63 H134 Cl Co N11 O34 P
• Calculated formula: C66 H101 Cl Co N13 O35 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: 16.041 ± 0.014 Å
• b: 22.132 ± 0.021 Å
• c: 26.75 ± 0.035 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9497 ± 17 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: 0.1466
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.1347
• Weighted residual factors for significantly intense reflections: 0.1072
• Goodness-of-fit parameter for all reflections: 0.661
• Goodness-of-fit parameter for significantly intense reflections: 1.277
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No