Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512708
Preview
| Coordinates | 4512708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | coronene-TCNQ |
|---|---|
| Formula | C36 H16 N4 |
| Calculated formula | C36 H16 N4 |
| SMILES | c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61.N#CC(=C1C=CC(C=C1)=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 | 10.8738 ± 0.001 Å |
| b | 7.1375 ± 0.0007 Å |
| c | 15.7691 ± 0.0015 Å |
| α | 90° |
| β | 106.534 ± 0.001° |
| γ | 90° |
| Cell volume | 1173.26 ± 0.19 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| 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. |
4512708.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. |
4512708.cif |
| 134747 | 2015-04-04 | cif/ Updating files of 4512705, 4512706, 4512707, 4512708 Original log message: Adding full bibliography for 4512705--4512708.cif. |
4512708.cif |
| 131784 | 2015-02-13 | cif/ Adding structures of 4512708 via cif-deposit CGI script. |
4512708.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.