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Information card for entry 1529346
Preview
| Coordinates | 1529346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (PNP)Ir(Bpin)2 |
|---|---|
| Formula | C38 H64 B2 Ir N O4 P2 |
| Calculated formula | C38 H64 B2 Ir N O4 P2 |
| SMILES | [Ir]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(B1OC(C(O1)(C)C)(C)C)B1OC(C)(C)C(O1)(C)C |
| Title of publication | Ligand survey results in identification of PNP pincer complexes of iridium as long-lived and chemoselective catalysts for dehydrogenative borylation of terminal alkynes |
| Authors of publication | Lee, Chun-I; DeMott, Jessica C.; Pell, Christopher J.; Christopher, Alyson; Zhou, Jia; Bhuvanesh, Nattamai; Ozerov, Oleg V. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 6572 |
| a | 15.139 ± 0.002 Å |
| b | 11.8769 ± 0.0019 Å |
| c | 23.409 ± 0.004 Å |
| α | 90° |
| β | 95.654 ± 0.002° |
| γ | 90° |
| Cell volume | 4188.6 ± 1.1 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0638 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
1529346.cif |
| 170997 | 2015-12-09 | cif/ Updating files of 1529345, 1529346, 1529347, 1529348 Original log message: Adding full bibliography for 1529345--1529348.cif. |
1529346.cif |
| 152766 | 2015-08-05 | cif/ Adding structures of 1529345, 1529346, 1529347, 1529348 via cif-deposit CGI script. |
1529346.cif |
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Users of the data should acknowledge the original authors of the
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