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Information card for entry 7221128
Preview
| Coordinates | 7221128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tris(Tetrathiafulvalene) bis(9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid) acetonitrile disolvate |
|---|---|
| Formula | C56 H28 N12 O16 S12 |
| Calculated formula | C56 H28 N12 O16 S12 |
| SMILES | c1c2c(c3c(cc(cc3C2=C(C#N)C#N)N(=O)=O)N(=O)=O)c(cc1C(=O)O)N(=O)=O.C1SC(=C2SC=CS2)SC=1.CC#N.S1C=CSC1=C1SC=CS1.c1c2C(c3cc(cc(c3c2c(cc1C(=O)O)N(=O)=O)N(=O)=O)N(=O)=O)=C(C#N)C#N.C1SC(=C2SC=CS2)SC=1.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 | 10.0608 ± 0.001 Å |
| b | 10.3528 ± 0.0011 Å |
| c | 15.612 ± 0.002 Å |
| α | 107.535 ± 0.008° |
| β | 100.525 ± 0.009° |
| γ | 90.877 ± 0.008° |
| Cell volume | 1520.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0862 |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1567 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 153130 (current) | 2015-08-08 | cif/ Updating files of 7221123, 7221124, 7221125, 7221126, 7221127, 7221128 Original log message: Adding full bibliography for 7221123--7221128.cif. |
7221128.cif |
| 141460 | 2015-07-09 | cif/ Adding structures of 7221123, 7221124, 7221125, 7221126, 7221127, 7221128 via cif-deposit CGI script. |
7221128.cif |
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Users of the data should acknowledge the original authors of the
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