Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4311639
Preview
| Coordinates | 4311639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-(1H,7H-adeninium-κN^9^)chlorobis(ethane-1,2-diamine)cobalt(III) Dichloride Tetrafluoroborate Hydrate |
|---|---|
| Formula | C9 H24 B Cl3 Co F4 N9 O |
| Calculated formula | C9 H22 B Cl3 Co F4 N9 O |
| SMILES | [Co]12(Cl)([n]3c4nc[nH]c(N)c4[nH+]c3)([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cl-].[Cl-].[B](F)(F)(F)[F-].O |
| Title of publication | Cobalt(III) Complexes of Monodentate N(9)-Bound Adeninate (ade-), [Co(ade-κN9)Cl(en)2]+ (en = 1,2-Diaminoethane): Syntheses, Crystal Structures, and Protonation Behaviors of the Geometrical Isomers |
| Authors of publication | Takayoshi Suzuki; Yoko Hirai; Hideaki Monjushiro; Sumio Kaizaki |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 6435 - 6444 |
| a | 9.432 ± 0.002 Å |
| b | 14.584 ± 0.002 Å |
| c | 15.556 ± 0.002 Å |
| α | 90° |
| β | 103.835 ± 0.014° |
| γ | 90° |
| Cell volume | 2077.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1069 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1758 |
| Weighted residual factors for all reflections included in the refinement | 0.2043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179155 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/16. |
4311639.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311639.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311639.cif |
| 3138 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311639 via cif-deposit CGI script. |
4311639.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.