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Information card for entry 4120498
Preview
| Coordinates | 4120498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H84 B20 Ir4 N4 O16 |
|---|---|
| Calculated formula | C62 H84 B20 Ir4 N4 O16 |
| SMILES | [B]12345[BH]678[C]9%10%111C(=O)O[Ir]1%12%13%142([c]2([c]%14([c]%13([c]%12([c]12C)C)C)C)C)[n]1cc[n](cc1)[Ir]12%12%13%14(OC(=O)[C]%15%16%17%18[BH]%19%20%21[B]%22%23%24%25[BH]%26%27%28[BH]%29%30%31[BH]%32%33%34[BH]%19%22([C]%24%28%30%32C(=O)O[Ir]%19%22%24%28%25([c]%25([c]%28([c]%24([c]%22([c]%19%25C)C)C)C)C)[n]%19cc[n](cc%19)[Ir]%19%22%24%25%28(OC(=O)[C]%30%32%35%36[BH]%3747[BH]45%30[BH]539[BH]37%10[BH]96%11[B]%19%357([BH]%32453)[BH]8%36%379)[c]3([c]%22([c]%24([c]%25([c]%283C)C)C)C)C)[BH]%18%21%34[B]1%17%31%33[BH]%16%27%29[BH]%15%20%23%26)[c]1([c]2([c]%12([c]%13([c]%141C)C)C)C)C.OC.OC.OC.O.OC.OC.OC.O |
| Title of publication | Iridium-mediated regioselective B-h/c-h activation of carborane cage: a facile synthetic route to metallacycles with a carborane backbone. |
| Authors of publication | Yao, Zi-Jian; Yu, Wei-Bin; Lin, Yue-Jian; Huang, Sheng-Li; Li, Zhen-Hua; Jin, Guo-Xin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 7 |
| Pages of publication | 2825 - 2832 |
| a | 9.0176 ± 0.0006 Å |
| b | 26.3822 ± 0.0013 Å |
| c | 17.607 ± 0.001 Å |
| α | 90° |
| β | 104.703 ± 0.004° |
| γ | 90° |
| Cell volume | 4051.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1562 |
| Residual factor for significantly intense reflections | 0.1081 |
| Weighted residual factors for significantly intense reflections | 0.2692 |
| Weighted residual factors for all reflections included in the refinement | 0.3128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178981 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/04. |
4120498.cif |
| 106530 | 2014-03-15 | cif/ Adding structures of 4120496, 4120497, 4120498, 4120499, 4120500 via cif-deposit CGI script. |
4120498.cif |
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Users of the data should acknowledge the original authors of the
structural data.