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Information card for entry 4070597
Preview
| Coordinates | 4070597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H46 B N6 O2 Rh |
|---|---|
| Calculated formula | C29 H46 B N6 O2 Rh |
| SMILES | [Rh]12(C#[O])(C#[O])[n]3n([BH](n4[n]1c(C)c(c4C)C(C)(C)C)n1[n]2c(C)c(c1C)C(C)(C)C)c(c(c3C)C(C)(C)C)C |
| Title of publication | Probing the Mechanism of Carbon−Hydrogen Bond Activation by Photochemically Generated Hydridotris(pyrazolyl)borato Carbonyl Rhodium Complexes: New Experimental and Theoretical Investigations |
| Authors of publication | Blake, Alexander J.; George, Michael W.; Hall, Michael B.; McMaster, Jonathan; Portius, Peter; Sun, Xue Z.; Towrie, Michael; Webster, Charles Edwin; Wilson, Claire; Zarić, Snežana D. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 2 |
| Pages of publication | 189 |
| a | 10.5252 ± 0.0008 Å |
| b | 18.4639 ± 0.0014 Å |
| c | 15.847 ± 0.0012 Å |
| α | 90° |
| β | 92.326 ± 0.002° |
| γ | 90° |
| Cell volume | 3077.1 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.94 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178594 (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 4/07/05. |
4070597.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070597.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070597.cif |
| 42581 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070597 via cif-deposit CGI script. |
4070597.cif |
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