Information card for entry 4302672

Structure parameters

• Formula: C64 H95 Co N14 O14 P
• Calculated formula: C64 H91 Co N13 O31 P
• SMILES: [Co]1234(N5[C@@]6([C@@]([C@@H](C5=C(C5=[N]1C([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)CC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: High Resolution Crystal Structure of the Methylcobalamin Analogues Ethylcobalamin and Butylcobalamin by X-ray Synchrotron Diffraction
• Authors of publication: Luciana Hannibal; Clyde A. Smith; Jessica A. Smith; Armend Axhemi; Abby Miller; Sihe Wang; Nicola E. Brasch; Donald W. Jacobsen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6615 - 6622
• a: 16 ± 0.001 Å
• b: 21.02 ± 0.001 Å
• c: 24.54 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8253.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.78468 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No