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Information card for entry 4085389
Preview
| Coordinates | 4085389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | complex_12 |
|---|---|
| Chemical name | [(iPr)4(POCOP)Ir(CO)(H)(H2O)]BF4 |
| Formula | C19 H34 B F4 Ir O4 P2 |
| Calculated formula | C19 H34 B F4 Ir O4 P2 |
| SMILES | c12c3cccc1O[P](C(C)C)(C(C)C)[IrH]2(C#[O])([OH2])[P](C(C)C)(C(C)C)O3.[B](F)(F)(F)[F-] |
| 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 | 8.603 ± 0.0006 Å |
| b | 12.1556 ± 0.0009 Å |
| c | 12.7217 ± 0.0009 Å |
| α | 98.823 ± 0.003° |
| β | 93.861 ± 0.004° |
| γ | 105.923 ± 0.003° |
| Cell volume | 1255.78 ± 0.16 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 | 0.0201 |
| Residual factor for significantly intense reflections | 0.0177 |
| Weighted residual factors for significantly intense reflections | 0.0413 |
| Weighted residual factors for all reflections included in the refinement | 0.042 |
| 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 |
|---|---|---|---|
| 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. |
4085389.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. |
4085389.cif |
| 130848 | 2015-02-04 | cif/ Adding structures of 4085383, 4085384, 4085385, 4085386, 4085387, 4085388, 4085389, 4085390 via cif-deposit CGI script. |
4085389.cif |
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Users of the data should acknowledge the original authors of the
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