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Information card for entry 7221127
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| Coordinates | 7221127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrathiafulvalene 9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid monohydrate |
|---|---|
| Formula | C23 H11 N5 O9 S4 |
| Calculated formula | C23 H11 N5 O9 S4 |
| 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 | 15.9432 ± 0.0014 Å |
| b | 12.1351 ± 0.0009 Å |
| c | 13.5738 ± 0.0011 Å |
| α | 90° |
| β | 104.572 ± 0.007° |
| γ | 90° |
| Cell volume | 2541.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1448 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7221127.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. |
7221127.cif |
| 141460 | 2015-07-09 | cif/ Adding structures of 7221123, 7221124, 7221125, 7221126, 7221127, 7221128 via cif-deposit CGI script. |
7221127.cif |
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Users of the data should acknowledge the original authors of the
structural data.