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Information card for entry 4512285
Preview
| Coordinates | 4512285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H16 N4 |
|---|---|
| Calculated formula | C32 H16 N4 |
| SMILES | C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.c1c2c3c(ccc2)c2cccc4c2c(ccc4)c3cc1 |
| Title of publication | Solvent-Dependent Stoichiometry in Perylene–7,7,8,8-Tetracyanoquinodimethane Charge Transfer Compound Single Crystals |
| Authors of publication | Hu, Peng; Ma, Lin; Tan, Ke Jie; Jiang, Hui; Wei, Fengxia; Yu, Chuhuan; Goetz, Katelyn P.; Jurchescu, Oana D.; McNeil, L. E.; Gurzadyan, Gagik G.; Kloc, Christian |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6376 |
| a | 7.3116 ± 0.0019 Å |
| b | 10.858 ± 0.003 Å |
| c | 14.5 ± 0.004 Å |
| α | 90° |
| β | 90.276 ± 0.005° |
| γ | 90° |
| Cell volume | 1151.1 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.0552 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for significantly intense reflections | 2.51 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.14 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288070 (current) | 2023-12-06 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9818. This change affected only the misspelt variants of the '_atom_site_site_symmetry_multiplicity' and '_atom_site_refinement_flag' data names. |
4512285.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4512285.cif |
| 131325 | 2015-02-07 | cif/ Updating files of 4512285, 4512286 Original log message: Adding full bibliography for 4512285--4512286.cif. |
4512285.cif |
| 127342 | 2014-11-16 | cif/ Adding structures of 4512285 via cif-deposit CGI script. |
4512285.cif |
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