Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108402
Preview
| Coordinates | 2108402.cif |
|---|---|
| Structure factors | 2108402.hkl |
| Original paper (by DOI) | HTML |
| Formula | C24 H22 Cl2 N2 O2 |
|---|---|
| Calculated formula | C24 H22 Cl2 N2 O2 |
| SMILES | Clc1ccc(C2N(C(=O)C3C=2C(=O)N(C=3c2ccc(Cl)cc2)CCC)CCC)cc1 |
| Title of publication | Three differently coloured polymorphs of 3,6-bis(4-chlorophenyl)-2,5-dipropyl-2,5-dihydropyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione |
| Authors of publication | So, Hee-Soo; Matsumoto, Shinya |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 18.1075 ± 0.0002 Å |
| b | 14.16642 ± 0.00016 Å |
| c | 18.5436 ± 0.0003 Å |
| α | 90° |
| β | 117.163 ± 0.002° |
| γ | 90° |
| Cell volume | 4232.16 ± 0.12 Å3 |
| Cell temperature | 223 K |
| Ambient diffraction temperature | 223 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215524 (current) | 2019-05-25 | cif/ hkl/ Adding structures of 2108402 via cif-deposit CGI script. |
2108402.cif 2108402.hkl |
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.