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Information card for entry 2108400
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| Coordinates | 2108400.cif |
|---|---|
| Structure factors | 2108400.hkl |
| Original paper (by DOI) | HTML |
| Common name | cis-perinone |
|---|---|
| Chemical name | bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione |
| Formula | C26 H12 N4 O2 |
| Calculated formula | C26 H12 N4 O2 |
| SMILES | O=C1n2c3ccccc3nc2c2c3c1ccc1c3c(cc2)c2n(C1=O)c1ccccc1n2 |
| 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 | 13.119 ± 0.0008 Å |
| b | 4.777 ± 0.0003 Å |
| c | 27.3921 ± 0.0017 Å |
| α | 90° |
| β | 95.8533 ± 0.0012° |
| γ | 90° |
| Cell volume | 1707.7 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.094 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.1794 |
| Weighted residual factors for all reflections included in the refinement | 0.2031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.41328 Å |
| Diffraction radiation type | synchrotron |
| 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. |
2108400.cif 2108400.hkl |
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Users of the data should acknowledge the original authors of the
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