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Information card for entry 1549375
Preview
Coordinates | 1549375.cif |
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Original paper (by DOI) | HTML |
Formula | C54 H33 Cl Ir N6 S2 |
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Calculated formula | C54 H33 Cl Ir N6 S2 |
SMILES | [Ir]123([n]4c(c5c2cccc5)ccc2ccccc42)([n]2c(c4c3cccc4)ccc3c2cccc3)[n]2ccc(cc2c2[n]1ccc(c2)c1sc2ccccc2n1)c1sc2ccccc2n1.[Cl-] |
Title of publication | Oncosis-inducing cyclometalated iridium(iii) complexes. |
Authors of publication | Guan, Ruilin; Chen, Yu; Zeng, Leli; Rees, Thomas W.; Jin, Chengzhi; Huang, Juanjuan; Chen, Zhe-Sheng; Ji, Liangnian; Chao, Hui |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 23 |
Pages of publication | 5183 - 5190 |
a | 14.6864 ± 0.0004 Å |
b | 15.1284 ± 0.0005 Å |
c | 29.6362 ± 0.0007 Å |
α | 90° |
β | 99.037 ± 0.001° |
γ | 90° |
Cell volume | 6502.9 ± 0.3 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0653 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1492 |
Weighted residual factors for all reflections included in the refinement | 0.1663 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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