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Information card for entry 7234429
Preview
| Coordinates | 7234429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Co(pyterpy)2(TCNQ)2_DMF_MeOH |
|---|---|
| Chemical name | Cobalt(II) bis-(4?-(4???-pyridyl)- 2,2?:6?,2??-terpyridine) tetracyanoquinodimethane N,N-dimethyl formamide methanol |
| Formula | C68 H47 Co N17 O2 |
| Calculated formula | C68 H47 Co N17 O2 |
| SMILES | [Co]1234([n]5c(cc(cc5c5[n]2cccc5)c2ccncc2)c2[n]1cccc2)[n]1c(cc(cc1c1[n]4cccc1)c1ccncc1)c1[n]3cccc1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.O=CN(C)C.OC |
| Title of publication | Structural distortions of the spin-crossover material [Co(pyterpy)2](TCNQ)2 mediated by supramolecular interactions |
| Authors of publication | Xuan Zhang; Haomiao Xie; Maria Ballesteros-Rivas; Zhao-Xi Wang; Kim R. Dunbar |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2015 |
| Journal volume | 3 |
| Pages of publication | 9292 - 9298 |
| a | 8.911 ± 0.005 Å |
| b | 13.921 ± 0.008 Å |
| c | 24.708 ± 0.015 Å |
| α | 74.249 ± 0.007° |
| β | 81.736 ± 0.008° |
| γ | 85.755 ± 0.007° |
| Cell volume | 2917 ± 3 Å3 |
| Cell temperature | 110.15 K |
| Ambient diffraction temperature | 110.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1379 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7234429.cif |
| 219132 | 2019-10-07 | cif/ Adding structures of 7234425, 7234426, 7234427, 7234428, 7234429, 7234430, 7234431, 7234432, 7234433 via cif-deposit CGI script. |
7234429.cif |
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Users of the data should acknowledge the original authors of the
structural data.