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Information card for entry 4500774
Preview
| Coordinates | 4500774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H32 Co2 N6 O6 S3 |
|---|---|
| Calculated formula | C50 H32 Co2 N6 O6 S3 |
| SMILES | [Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.s1nc2C(=O)c3ccccc3C(=O)c2n1.s1nc2C(=O)c3ccccc3C(=O)c2n1.s1nc2C(=O)c3ccccc3C(=O)c2n1 |
| Title of publication | [TDNQ][CoCp*2] and [TDNQ]3[CoCp2]2; Radical Anions of a 1,2,5-Thiadiazolo-naphthoquinone |
| Authors of publication | Morgan, Ian S.; Jennings, Michael; Vindigni, Alessandro; Clérac, Rodolphe; Preuss, Kathryn E. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 2520 |
| a | 10.601 ± 0.002 Å |
| b | 12.185 ± 0.002 Å |
| c | 16.651 ± 0.003 Å |
| α | 78.53 ± 0.03° |
| β | 77.04 ± 0.03° |
| γ | 80.68 ± 0.03° |
| Cell volume | 2038.6 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179538 (current) | 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 4/50/07. |
4500774.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500774.cif |
| 34628 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500774 via cif-deposit CGI script. |
4500774.cif |
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Users of the data should acknowledge the original authors of the
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