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Information card for entry 4118230
Preview
| Coordinates | 4118230.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C78 H102 Co3 N13 O2 |
|---|---|
| Calculated formula | C78 H102 Co3 N13 O2 |
| SMILES | C12=CC=CC=CC1=[N]1CCCCCCN3C4=CC=CC=CC4=[N]4CCCCCCN2[Co]134.N1=[O][Co]234([N]5=C6C=CC=CC=C6N3CCCCCC[N]2=C2C=CC=CC=C2N4CCCCCC5)O1.C12=CC=CC=CC1=[N]1CCCCCC[N]3=C4C=CC=CC=C4N4CCCCCCN2[Co]134 |
| Title of publication | Influence of Tetraazamacrocyclic Ligands on the Nitric Oxide Reactivity of their Cobalt(II) Complexes |
| Authors of publication | Julia Kozhukh; Stephen J. Lippard |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11120 - 11123 |
| a | 29.641 ± 0.005 Å |
| b | 22.626 ± 0.004 Å |
| c | 10.566 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7086 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A e a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0808 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118230.cif |
| 268283 | 2021-08-30 | cif/4: Fixing Z values and formulae |
4118230.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118230.cif |
| 75753 | 2013-03-13 | cif/ Adding structures of 4118230 via cif-deposit CGI script. |
4118230.cif |
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Users of the data should acknowledge the original authors of the
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