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Information card for entry 4072712
Preview
| Coordinates | 4072712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 4.solv |
|---|---|
| Formula | C37 H45 B Ir N7 |
| Calculated formula | C37 H45 B Ir N7 |
| SMILES | [Ir]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(CC(C(=C3)C)(C)/C(=C/c1ccccc1)c1ccccc1)[N]#CC |
| Title of publication | Oxidative Coupling in the Reaction of TpMe2Ir(2,3-dimethylbutadiene) with Diphenylacetylene |
| Authors of publication | Paneque, Margarita; Posadas, Cristina M.; Poveda, Manuel L.; Rendón, Nuria; Mereiter, Kurt |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 8 |
| Pages of publication | 1900 |
| a | 12.9261 ± 0.0006 Å |
| b | 14.8923 ± 0.0007 Å |
| c | 18.9635 ± 0.0009 Å |
| α | 90° |
| β | 95.263 ± 0.001° |
| γ | 90° |
| Cell volume | 3635.1 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0612 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178616 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/27. |
4072712.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072712.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072712.cif |
| 45965 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072710, 4072711, 4072712, 4072713 via cif-deposit CGI script. |
4072712.cif |
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Users of the data should acknowledge the original authors of the
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