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Information card for entry 1529353
Preview
| Coordinates | 1529353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,2'-bis(1,3-Dithiolylidene) 4,5,7-trinitro-9-fluorenone-2-carboxylic acid methyl ester |
|---|---|
| Formula | C21 H11 N3 O9 S4 |
| Calculated formula | C21 H11 N3 O9 S4 |
| SMILES | c1c(cc(c2c3c(cc(cc3C(=O)c12)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)OC.S1C=CSC1=C1SC=CS1 |
| Title of publication | Two Closely Related Organic Charge-Transfer Complexes Based on Tetrathiafulvalene and 9H-fluorenone Derivatives. Competition between Hydrogen Bonding and Stacking Interactions |
| Authors of publication | Salmerón-Valverde, Amparo; Bernès, Sylvain |
| Journal of publication | Crystals |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 283 |
| a | 19.078 ± 0.005 Å |
| b | 7.2068 ± 0.0014 Å |
| c | 19.443 ± 0.004 Å |
| α | 90° |
| β | 117.833 ± 0.012° |
| γ | 90° |
| Cell volume | 2364 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1057 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1161 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 152922 (current) | 2015-08-05 | cif/ Adding structures of 1529352, 1529353 via cif-deposit CGI script. |
1529353.cif |
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Users of the data should acknowledge the original authors of the
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