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Information card for entry 1533375
Preview
| Coordinates | 1533375.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Chlorido-(1-methyl-4-isopropyl-benzene)- (N-n-butyl-(para-trifluoromethylphenyl)(methylester)benzimidazol-κN,C)ruthenium(II) |
|---|---|
| Formula | C30 H32 Cl F3 N2 O2 Ru |
| Calculated formula | C30 H32 Cl F3 N2 O2 Ru |
| SMILES | [Ru]123456(Cl)([c]7([cH]1[cH]2[c]3([cH]4[cH]57)C(C)C)C)[n]1c(n(c2ccc(cc12)C(=O)OC)CCCC)c1ccc(cc61)C(F)(F)F |
| Title of publication | Novel C,N-Cyclometalated Benzimidazole Ruthenium(II) and Iridium(III) Complexes as Antitumor and Antiangiogenic Agents: A Structure-Activity Relationship Study. |
| Authors of publication | Yellol, Jyoti; Pérez, Sergio A; Buceta, Alicia; Yellol, Gorakh; Donaire, Antonio; Szumlas, Piotr; Bednarski, Patrick J.; Makhloufi, Gamall; Janiak, Christoph; Espinosa, Arturo; Ruiz, José |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2015 |
| Journal volume | 58 |
| Journal issue | 18 |
| Pages of publication | 7310 - 7327 |
| a | 12.5656 ± 0.0006 Å |
| b | 17.1429 ± 0.0008 Å |
| c | 13.9971 ± 0.0007 Å |
| α | 90° |
| β | 108.785 ± 0.002° |
| γ | 90° |
| Cell volume | 2854.5 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0565 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1533375.cif |
| 159609 | 2015-10-05 | cif/ Adding structures of 1533375 via cif-deposit CGI script. |
1533375.cif |
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