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Information card for entry 7212638
Preview
| Coordinates | 7212638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H35 Br3 Co N7 O3 |
|---|---|
| Calculated formula | C36 H35 Br3 Co N7 O3 |
| SMILES | [Br-].[Br-].[Br-].[Co]1234([n]5ccccc5c5[n]1c(cc(c5)OCC)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)OCC)c1[n]4cccc1.N#CC.O |
| Title of publication | Turning {M(tpy)2}n+ embraces and CH⋯π interactions on and off in homoleptic cobalt(ii) and cobalt(iii) bis(2,2′:6′,2″-terpyridine) complexes |
| Authors of publication | Constable, Edwin C.; Harris, Kate; Housecroft, Catherine E.; Neuburger, Markus; Zampese, Jennifer A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2949 |
| a | 14.7647 ± 0.0004 Å |
| b | 13.8679 ± 0.0003 Å |
| c | 19.3849 ± 0.0005 Å |
| α | 90° |
| β | 110.805 ± 0.0011° |
| γ | 90° |
| Cell volume | 3710.36 ± 0.16 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections | 0.0765 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0274 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212638.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7212638.cif |
| 93181 | 2014-01-12 | cif/ Adding structures of 7212637, 7212638, 7212639, 7212640, 7212641, 7212642, 7212643, 7212644, 7212645, 7212646, 7212647 via cif-deposit CGI script. |
7212638.cif |
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