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Information card for entry 7202512
Preview
| Coordinates | 7202512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | beta-quinacridone (Pigment Violet 19, beta phase) |
|---|---|
| Chemical name | 7,14-dioxo-5,7,12,14-tetrahydro-chinolino-[2,3-b]-acridin |
| Formula | C20 H12 N2 O2 |
| Calculated formula | C20 H12 N2 O2 |
| SMILES | O=C1c2ccccc2Nc2c1cc1Nc3ccccc3C(=O)c1c2 |
| Title of publication | Crystal structures of quinacridones |
| Authors of publication | Paulus, Erich F.; Leusen, Frank J. J.; Schmidt, Martin U. |
| Journal of publication | CrystEngComm |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 131 |
| a | 5.692 ± 0.001 Å |
| b | 3.975 ± 0.001 Å |
| c | 30.02 ± 0.04 Å |
| α | 90° |
| β | 96.76 ± 0.06° |
| γ | 90° |
| Cell volume | 674.5 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1997 |
| Residual factor for significantly intense reflections | 0.0898 |
| Weighted residual factors for significantly intense reflections | 0.2057 |
| Weighted residual factors for all reflections included in the refinement | 0.2728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.908 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7202512.cif |
| 180356 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/25. |
7202512.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202512.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202512.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202512.cif |
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Users of the data should acknowledge the original authors of the
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