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Information card for entry 7221126
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| Coordinates | 7221126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Tetrathiafulvalene 9-dicyanomethylene-2,4,7-trinitrofluorene acetone hemisolvate |
|---|---|
| Formula | C23.5 H12 N5 O6.5 S4 |
| Calculated formula | C23.5 H12 N5 O6.5 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 | 7.1682 ± 0.0015 Å |
| b | 19.902 ± 0.006 Å |
| c | 37.805 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5393 ± 2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1109 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| 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. |
7221126.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7221126.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. |
7221126.cif |
| 141460 | 2015-07-09 | cif/ Adding structures of 7221123, 7221124, 7221125, 7221126, 7221127, 7221128 via cif-deposit CGI script. |
7221126.cif |
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Users of the data should acknowledge the original authors of the
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