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Information card for entry 4302676
Preview
Coordinates | 4302676.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C64 H91 Co N13 O31 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 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0469 |
Residual factor for significantly intense reflections | 0.0468 |
Weighted residual factors for significantly intense reflections | 0.1308 |
Weighted residual factors for all reflections included in the refinement | 0.1308 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.78468 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4302676.html
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Users of the data should acknowledge the original authors of the
structural data.