Information card for entry 4324116

Structure parameters

• Common name: hydrogenocyanocobalamin tetrafluoroacetate tetradecahydrate
• Formula: C65 H117 Co F3 N14 O30 P
• Calculated formula: C65 H117 Co F3 N14 O30 P
• SMILES: [Co]1234([N]5[C@@]6([C@@]([C@@H](C=5C(=C5N1C([C@H]([C@]5(C)CC(=O)N)CCC(=O)N)=CC1=[N]2C([C@H](C1(C)C)CCC(=O)N)=C(C1=[N]3[C@@H]6[C@@H]([C@@]1(C)CCC(=O)NC[C@@H](C)OP(=O)(O[C@H]1[C@H]([C@@H](n2c[n]4c3cc(c(cc23)C)C)O[C@@H]1CO)O)O)CC(=O)N)C)C)CCC(=O)N)(C)CC(=O)N)C)C#N.C(=O)(C(F)(F)F)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Trifluoracetic Acid-Assisted Crystallization of Vitamin B12 Results in Protonation of the Phosphate Group of the Nucleotide Loop: Insight into the Influence of Crystal Packing Forces on Vitamin B12 Structures
• Authors of publication: Nadia Marino; Amy E. Rabideau; Robert P. Doyle
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 220 - 230
• a: 16.0692 ± 0.0015 Å
• b: 20.818 ± 0.002 Å
• c: 24.081 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8055.8 ± 1.3 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: 0.0444
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No