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Information card for entry 7032548
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| Coordinates | 7032548.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (i-PrPNP)Ir(biphenylene)(CO) |
|---|---|
| Formula | C33 H43 Ir O P2 |
| Calculated formula | C33 H43 Ir O P2 |
| SMILES | [Ir]123([P](Cc4c3c(ccc4)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(c1ccccc1c1ccccc21)C#[O] |
| Title of publication | Addition of C-C and C-H bonds by pincer-iridium complexes: a combined experimental and computational study. |
| Authors of publication | Laviska, David A.; Guan, Changjian; Emge, Thomas J.; Wilklow-Marnell, Miles; Brennessel, William W.; Jones, William D.; Krogh-Jespersen, Karsten; Goldman, Alan S. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 43 |
| Pages of publication | 16354 - 16365 |
| a | 13.587 ± 0.008 Å |
| b | 15.483 ± 0.009 Å |
| c | 13.932 ± 0.008 Å |
| α | 90° |
| β | 96.765 ± 0.011° |
| γ | 90° |
| Cell volume | 2910 ± 3 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0227 |
| Weighted residual factors for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.0494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180031 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/25. |
7032548.cif |
| 126472 | 2014-11-06 | cif/ Updating files of 7032547, 7032548, 7032549 Original log message: Adding full bibliography for 7032547--7032549.cif. |
7032548.cif |
| 123807 | 2014-09-13 | cif/ Adding structures of 7032547, 7032548, 7032549 via cif-deposit CGI script. |
7032548.cif |
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