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Information card for entry 4311638
Preview
| Coordinates | 4311638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | cis-Chloro(7H-adenine-κN^9^)bis(ethane-1,2-diamine)cobalt(III) Chloride hemihydrate |
|---|---|
| Formula | C9 H22 Cl3 Co N9 O0.5 |
| Calculated formula | C9 H21 Cl3 Co N9 O0.5 |
| SMILES | [Co]12(Cl)([n]3c4ncnc(N)c4[nH]c3)([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cl-].[Cl-].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 | 10.4934 ± 0.0019 Å |
| b | 12.522 ± 0.002 Å |
| c | 13.242 ± 0.002 Å |
| α | 90.847 ± 0.015° |
| β | 95.685 ± 0.015° |
| γ | 96.589 ± 0.014° |
| Cell volume | 1719.4 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0988 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1156 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4311638.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311638.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311638.cif |
| 3137 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311638 via cif-deposit CGI script. |
4311638.cif |
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