Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179064 (current) | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/26. |
4302676.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302676.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302676.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302676.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.