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Information card for entry 4512705
Preview
| Coordinates | 4512705.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | coronene-(MeO)2TCNQ |
|---|---|
| Formula | C38 H20 N4 O2 |
| Calculated formula | C38 H20 N4 O2 |
| SMILES | c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61.N#CC(=C1C=C(OC)C(C=C1OC)=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 | 7.1529 ± 0.0009 Å |
| b | 9.578 ± 0.0012 Å |
| c | 10.6022 ± 0.0014 Å |
| α | 111.166 ± 0.001° |
| β | 105.862 ± 0.002° |
| γ | 90.91 ± 0.002° |
| Cell volume | 646.23 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0981 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| 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. |
4512705.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. |
4512705.cif |
| 134747 | 2015-04-04 | cif/ Updating files of 4512705, 4512706, 4512707, 4512708 Original log message: Adding full bibliography for 4512705--4512708.cif. |
4512705.cif |
| 131781 | 2015-02-13 | cif/ Adding structures of 4512705 via cif-deposit CGI script. |
4512705.cif |
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Users of the data should acknowledge the original authors of the
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