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Information card for entry 7221123
Preview
| Coordinates | 7221123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrathiafulvalene 9-dicyanomethylene-2,7-dinitrofluorene acetonitrile monosolvate |
|---|---|
| Formula | C24 H13 N5 O4 S4 |
| Calculated formula | C24 H13 N5 O4 S4 |
| SMILES | c1c(ccc2c3ccc(cc3C(=C(C#N)C#N)c12)N(=O)=O)N(=O)=O.S1C=CSC1=C1SC=CS1.CC#N |
| Title of publication | Crystal growth and characterization of solvated organic charge-transfer complexes built on TTF and 9-dicyanomethylenefluorene derivatives |
| Authors of publication | Salmerón-Valverde, Amparo; Bernès, Sylvain |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 32 |
| Pages of publication | 6227 |
| a | 7.141 ± 0.002 Å |
| b | 17.151 ± 0.004 Å |
| c | 20.891 ± 0.005 Å |
| α | 90° |
| β | 99.18 ± 0.03° |
| γ | 90° |
| Cell volume | 2525.9 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1038 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.1773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221123.cif |
| 153130 | 2015-08-08 | cif/ Updating files of 7221123, 7221124, 7221125, 7221126, 7221127, 7221128 Original log message: Adding full bibliography for 7221123--7221128.cif. |
7221123.cif |
| 141460 | 2015-07-09 | cif/ Adding structures of 7221123, 7221124, 7221125, 7221126, 7221127, 7221128 via cif-deposit CGI script. |
7221123.cif |
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Users of the data should acknowledge the original authors of the
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