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Information card for entry 4505847
Preview
| Coordinates | 4505847.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | mer-[N-(2-aminoethyl)-1,3-propanediamine]triacetatocobalt(III) |
|---|---|
| Formula | C11 H24 Co N3 O6 |
| Calculated formula | C11 H24 Co N3 O6 |
| SMILES | [Co]12([NH2]CC[NH]1CCC[NH2]2)(OC(=O)C)(OC(=O)C)OC(=O)C |
| Title of publication | Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures |
| Authors of publication | Chun, Hyungphil; Bernal, Ivan |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2001 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | 143 |
| a | 9.1548 ± 0.0011 Å |
| b | 12.731 ± 0.002 Å |
| c | 13.7204 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1599.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for all reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections | 1.005 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505847.cif |
| 179594 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/58. |
4505847.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505847.cif |
| 54200 | 2012-04-24 | cif/ Adding structures of 4505843, 4505844, 4505845, 4505846, 4505847, 4505848, 4505849 via cif-deposit CGI script. |
4505847.cif |
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Users of the data should acknowledge the original authors of the
structural data.