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Information card for entry 4512706
Preview
| Coordinates | 4512706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | coronene-Me2TCNQ |
|---|---|
| Formula | C38 H20 N4 |
| Calculated formula | C38 H20 N4 |
| SMILES | c1c2ccc3c4c2c2c(ccc5ccc6ccc(cc3)c4c6c25)c1.N#CC(=C1C(C)=CC(C(=C1)C)=C(C#N)C#N)C#N |
| Title of publication | Structure–Property Relationship of Supramolecular Rotators of Coronene in Charge-Transfer Solids |
| Authors of publication | Yoshida, Yukihiro; Kumagai, Yoshihide; Mizuno, Motohiro; Saito, Gunzi |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1389 |
| a | 7.1218 ± 0.0005 Å |
| b | 9.5682 ± 0.0007 Å |
| c | 18.7393 ± 0.0013 Å |
| α | 90° |
| β | 92.752 ± 0.001° |
| γ | 90° |
| Cell volume | 1275.48 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512706.cif |
| 179675 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27. |
4512706.cif |
| 134747 | 2015-04-04 | cif/ Updating files of 4512705, 4512706, 4512707, 4512708 Original log message: Adding full bibliography for 4512705--4512708.cif. |
4512706.cif |
| 131782 | 2015-02-13 | cif/ Adding structures of 4512706 via cif-deposit CGI script. |
4512706.cif |
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Users of the data should acknowledge the original authors of the
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