Information card for entry 4336808

Structure parameters

• Chemical name: trifluoroethylcobalamin
• Formula: C65 H94 Co F3 N13 O28 P
• Calculated formula: C65 H94 Co F3 N13 O27.9 P
• Title of publication: Trans and Cis Effects of Axial Fluoroalkyl Ligands in Vitamin B12 Analogues: Relationship between Alkyl- and Fluoroalkyl-Cobalamins
• Authors of publication: Lucio Randaccio; Giovanna Brancatelli; Nicola Demitri; Renata Dreos; Neal Hickey; Patrizia Siega; Silvano Geremia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13392 - 13401
• a: 15.75 ± 0.01 Å
• b: 22.26 ± 0.01 Å
• c: 25.99 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9112 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.25
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.77491 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No