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Information card for entry 7041903
Preview
| Coordinates | 7041903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H49 Cl N8 Ru |
|---|---|
| Calculated formula | C28 H49 Cl N8 Ru |
| SMILES | C1(N(C(=C(C)N1C)C)C)=[RuH](Cl)(=C1N(C(=C(C)N1C)C)C)(=C1N(C(=C(C)N1C)C)C)=C1N(C(=C(C)N1C)C)C |
| Title of publication | Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H](0/+) species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H(-), F(-) and Cl(-)) and their [Ru(R2PCH2CH2PR2)2(L)H](+) congeners. |
| Authors of publication | Häller, L Jonas L; Mas-Marzá, Elena; Cybulski, Mateusz K.; Sanguramath, Rajashekharayya A.; Macgregor, Stuart A.; Mahon, Mary F.; Raynaud, Christophe; Russell, Christopher A.; Whittlesey, Michael K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 9 |
| Pages of publication | 2861 - 2873 |
| a | 11.7656 ± 0.0001 Å |
| b | 11.7656 ± 0.0001 Å |
| c | 11.17831 ± 0.00017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1547.41 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 104 |
| Hermann-Mauguin space group symbol | P 4 n c |
| Hall space group symbol | P 4 -2n |
| Residual factor for all reflections | 0.0296 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193834 (current) | 2017-03-05 | cif/ Updating files of 7041901, 7041902, 7041903 Original log message: Adding full bibliography for 7041901--7041903.cif. |
7041903.cif |
| 191162 | 2017-01-31 | cif/ Adding structures of 7041901, 7041902, 7041903 via cif-deposit CGI script. |
7041903.cif |
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