Information card for entry 4323525

Structure parameters

• Common name: Aqua 10-chlorocobalamin perchlorate solvate
• Chemical name: Aqua 10-chlorocobalamin perchlorate solvate
• Formula: C68 H123 Cl2 Co N13 O32 P
• Calculated formula: C68 H104 Cl2 Co N13 O31.4 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: 11.922 ± 0.004 Å
• b: 26.592 ± 0.01 Å
• c: 13.511 ± 0.005 Å
• α: 90°
• β: 93.05 ± 0.03°
• γ: 90°
• Cell volume: 4277 ± 3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.0887
• Goodness-of-fit parameter for all reflections: 0.736
• Goodness-of-fit parameter for significantly intense reflections: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No