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Information card for entry 7038609
Preview
| Coordinates | 7038609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H53 B20 Cl2 Ir N2 O2 |
|---|---|
| Calculated formula | C44 H53 B20 Cl2 Ir N2 O2 |
| SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%159[BH]958[BH]547[BH]473[BH]%11%14([C]1%124(c1cc3[Ir]48([O]=C(C)C=C(O8)C)(c8c(ccc(c8)[C]8%11%12%14[BH]%16%17%18[BH]%19%20%21[BH]%22%23%24[BH]%258([BH]8%26%23[BH]%23%20%22[BH]%20%17%19[BH]%17%11%16[BH]%12%258[BH]%26%23%20%17)[C]%14%18%21%24c8ccccc8)c8cccc[n]48)[n]4c(c3cc1)cccc4)[C]26%10%13c1ccccc1)[BH]%15957.C(Cl)Cl |
| Title of publication | The substituent effect of 2-R-o-carborane on the photophysical properties of iridium(iii) cyclometalates. |
| Authors of publication | Park, Jihyun; Lee, Young Hoon; Ryu, Ji Yeon; Lee, Junseong; Lee, Min Hyung |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 13 |
| Pages of publication | 5667 - 5675 |
| a | 26.5068 ± 0.0005 Å |
| b | 13.0602 ± 0.0003 Å |
| c | 15.2624 ± 0.0003 Å |
| α | 90° |
| β | 104.882 ± 0.001° |
| γ | 90° |
| Cell volume | 5106.37 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0238 |
| Residual factor for significantly intense reflections | 0.0199 |
| Weighted residual factors for significantly intense reflections | 0.0475 |
| Weighted residual factors for all reflections included in the refinement | 0.0487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181634 (current) | 2016-04-05 | cif/ Updating files of 7038607, 7038608, 7038609, 7038610, 7038611 Original log message: Adding full bibliography for 7038607--7038611.cif. |
7038609.cif |
| 177078 | 2016-03-01 | cif/ Adding structures of 7038607, 7038608, 7038609, 7038610, 7038611 via cif-deposit CGI script. |
7038609.cif |
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Users of the data should acknowledge the original authors of the
structural data.