Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108401
Preview
| Coordinates | 2108401.cif |
|---|---|
| Structure factors | 2108401.hkl |
| Original paper (by DOI) | HTML |
| Formula | C26 H12 N4 O2 |
|---|---|
| Calculated formula | C26 H12 N4 O2 |
| SMILES | n12C(=O)c3c4c5c(c6n(C(=O)c5cc3)c3ccccc3n6)ccc4c1nc1c2cccc1 |
| Title of publication | Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical and electric properties |
| Authors of publication | Zherebtsov, D. A.; Schmidt, M. U.; Niewa, R.; Sakthidharan, C. P.; Podgornov, F. V.; Matveychuk, Y. V.; Nayfert, S. A.; Polozov, M. A.; Ivashevskaya, S. N.; Stash, A. I.; Chen, Yu-Sheng; Zhivulin, D. E.; Zhivulin, V. E.; Merzlov, S. V.; Bartashevich, E. V.; Avdin, V. V.; Hsu, Hua Shu; Guo, Feng Wei |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 16.971 ± 0.002 Å |
| b | 7.3707 ± 0.0009 Å |
| c | 14.0809 ± 0.0017 Å |
| α | 90° |
| β | 94.09 ± 0.01° |
| γ | 90° |
| Cell volume | 1756.9 ± 0.4 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.1211 |
| Residual factor for significantly intense reflections | 0.1098 |
| Weighted residual factors for significantly intense reflections | 0.3105 |
| Weighted residual factors for all reflections included in the refinement | 0.321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215439 (current) | 2019-05-23 | cif/ hkl/ Adding structures of 2108400, 2108401 via cif-deposit CGI script. |
2108401.cif 2108401.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.