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Information card for entry 4123897
Preview
| Coordinates | 4123897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H59 B20 Cl6 Ir N2 O2 |
|---|---|
| Calculated formula | C40 H59 B20 Cl6 Ir N2 O2 |
| SMILES | [Ir]1234(OC(=CC(=[O]1)C)C)[n]1c(c5c3ccc(c5)[C]3567[C]89%10(CCCCCC[C]%11%12%13%14[C]%15%16%17(c%18ccc4c(c%18)c4[n]2cccc4)[BH]24%11[BH]%11%18%15[BH]%15%19%16[BH]%16%12%17[BH]%12%17%19[BH]%19%18%15[BH]%152%11[BH]2%144[BH]%13%16%12[BH]%17%19%152)[BH]243[BH]3%118[BH]8%129[BH]95%10[BH]5%106[BH]672[BH]243[BH]3%118[BH]%1295[BH]%10623)cccc1.ClCCl.ClCCl.ClCCl |
| Title of publication | Iridium Cyclometalates with Tethered o-Carboranes: Impact of Restricted Rotation of o-Carborane on Phosphorescence Efficiency. |
| Authors of publication | Lee, Young Hoon; Park, Jihyun; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 25 |
| Pages of publication | 8018 - 8021 |
| a | 13.3962 ± 0.0002 Å |
| b | 14.4075 ± 0.0003 Å |
| c | 16.1457 ± 0.0003 Å |
| α | 66.228 ± 0.001° |
| β | 66.344 ± 0.001° |
| γ | 83.088 ± 0.001° |
| Cell volume | 2609 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
4123897.cif |
| 140012 | 2015-07-04 | cif/ Adding structures of 4123896, 4123897 via cif-deposit CGI script. |
4123897.cif |
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Users of the data should acknowledge the original authors of the
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