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Information card for entry 4081380
Preview
| Coordinates | 4081380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H69 I N4 P2 Ru |
|---|---|
| Calculated formula | C60 H69 I N4 P2 Ru |
| SMILES | [I-].[RuH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C(=C(N1CC)C)C)CC)=C1N(C(=C(N1CC)C)C)CC.c1ccccc1 |
| Title of publication | Synthesis and Small Molecule Reactivity oftrans-Dihydride Isomers of Ru(NHC)2(PPh3)2H2(NHC = N-Heterocyclic Carbene) |
| Authors of publication | Davies, Caroline J. E.; Lowe, John P.; Mahon, Mary F.; Poulten, Rebecca C.; Whittlesey, Michael K. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 17 |
| Pages of publication | 4927 |
| a | 10.685 ± 0.0003 Å |
| b | 14.107 ± 0.0003 Å |
| c | 18.63 ± 0.0005 Å |
| α | 86.423 ± 0.001° |
| β | 81.838 ± 0.001° |
| γ | 74.35 ± 0.001° |
| Cell volume | 2675.81 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178702 (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 4/08/13. |
4081380.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4081380.cif |
| 89217 | 2013-10-09 | cif/ Adding structures of 4081375, 4081376, 4081377, 4081378, 4081379, 4081380, 4081381, 4081382 via cif-deposit CGI script. |
4081380.cif |
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Users of the data should acknowledge the original authors of the
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