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Information card for entry 4085384
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| Coordinates | 4085384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | complex_2b |
|---|---|
| Chemical name | (tBu)2(diol)2(POCOP)Ir(CO)(H)(Cl) |
| Formula | C39 H60 Cl Ir O15 P2 |
| Calculated formula | C39 H60 Cl Ir O15 P2 |
| SMILES | c12c3c(cc(c1O[P]1(O[C@H]([C@H]4COC(C)(C)O4)[C@@H]([C@H]4COC(C)(C)O4)O1)[IrH]2(C#[O])([P]1(O3)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@H]2COC(C)(C)O2)O1)Cl)C(C)(C)C)C(C)(C)C |
| Title of publication | The Importance of Steric Factors in Iridium Pincer Complexes |
| Authors of publication | Goldberg, Jonathan M.; Wong, Gene W.; Brastow, Kenzie E.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 4 |
| Pages of publication | 753 |
| a | 9.2119 ± 0.0014 Å |
| b | 17.394 ± 0.003 Å |
| c | 27.774 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4450.3 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0405 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0422 |
| Weighted residual factors for all reflections included in the refinement | 0.0454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178742 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/53. |
4085384.cif |
| 132964 | 2015-03-04 | cif/ Updating files of 4085383, 4085384, 4085385, 4085386, 4085387, 4085388, 4085389, 4085390 Original log message: Adding full bibliography for 4085383--4085390.cif. |
4085384.cif |
| 130848 | 2015-02-04 | cif/ Adding structures of 4085383, 4085384, 4085385, 4085386, 4085387, 4085388, 4085389, 4085390 via cif-deposit CGI script. |
4085384.cif |
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Users of the data should acknowledge the original authors of the
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