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Information card for entry 7240635
Preview
| Coordinates | 7240635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H58 Cl6 N6 |
|---|---|
| Calculated formula | C34 H58 Cl6 N6 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.N12CN(CN3C1C1N([C@H]4[C@H]3CCCC4)CN(CN1[C@H]1[C@H]2CCCC1)C1CCCCCC1)C1CCCCCC1.ClC(Cl)Cl.ClC(Cl)Cl.N12CN(CN3C1C1N([C@@H]4[C@@H]3CCCC4)CN(CN1[C@@H]1[C@@H]2CCCC1)C1CCCCCC1)C1CCCCCC1 |
| Title of publication | Synthesis, structure, and antitumor activity of 2,9-disubstituted perhydro 2,3a,7b,9,10a,14b-hexaazadibenzotetracenes |
| Authors of publication | Rakhimova, Elena B.; Kirsanov, Victor Yu.; Tret'yakova, Elena V.; Khalilov, Leonard M.; Ibragimov, Askhat G.; Dzhemileva, Lilya U.; D'yakonov, Vladimir A.; Dzhemilev, Usein M. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 36 |
| Pages of publication | 21039 - 21048 |
| a | 10.1228 ± 0.001 Å |
| b | 10.5481 ± 0.0011 Å |
| c | 19.5768 ± 0.0019 Å |
| α | 78.37 ± 0.009° |
| β | 85.218 ± 0.008° |
| γ | 72.376 ± 0.009° |
| Cell volume | 1950.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.26 |
| Residual factor for significantly intense reflections | 0.0751 |
| Weighted residual factors for significantly intense reflections | 0.1721 |
| Weighted residual factors for all reflections included in the refinement | 0.2723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240635.cif |
| 258119 | 2020-10-06 | cif/ Updating files of 7240635 Original log message: Adding full bibliography for 7240635.cif. |
7240635.cif |
| 252668 | 2020-06-05 | cif/ Adding structures of 7240635 via cif-deposit CGI script. |
7240635.cif |
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