Information card for entry 4336807

Structure parameters

• Chemical name: trifluoromethyl-cobalamine
• Formula: C67.46 H97 Co F2.79 I0.07 N13 O23.85 P
• Calculated formula: C67.43 H95 Co F2.79 I0.07 N13 O23.85 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: 15.56 ± 0.0003 Å
• b: 22.59 ± 0.0008 Å
• c: 24.97 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8777 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No