Information card for entry 4336806

Structure parameters

• Chemical name: difluoromethylcobalamin
• Formula: C72.5 H121.25 Co F2 N13 O25.5 P
• Calculated formula: C72.6 H121.2 Co F2 N13 O25.4 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: 15.704 ± 0.002 Å
• b: 22.666 ± 0.003 Å
• c: 24.826 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8837 ± 2 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: 0.067
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.6 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No