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Information card for entry 4086400
Preview
| Coordinates | 4086400.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (κ^2^<i>C</i>,<i>C'</i>,<i>N"</i>-1,1'-dimethyl-3,3'-methylenedi-imidazoline)- 2,2'-diylidene)-{κ^3^<i>N</i>,<i>N'</i>,<i>N"</i>-<i>tris</i>(pyrazolyl) borate}-{(1-<i>N</i>-pyrazolyl)-(3,3-diphenyl)-prop-2-enylidene}-ruthenium(II) tetraphenylborate dichloromethane solvate |
|---|---|
| Formula | C61 H58 B2 Cl2 N12 Ru |
| Calculated formula | C61 H58 B2 Cl2 N12 Ru |
| SMILES | [Ru]123([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(=C1N(C=CN1C)CN1C=3N(C=C1)C)=C(n1cccn1)C=C(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl |
| Title of publication | Activation of Propargyl Alcohols by TpRu Complexes Bearing a Bidentate NHC Ligand |
| Authors of publication | Jiménez-Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 3 |
| Pages of publication | 388 |
| a | 46.111 ± 0.009 Å |
| b | 13.602 ± 0.003 Å |
| c | 20.347 ± 0.004 Å |
| α | 90° |
| β | 110.85 ± 0.03° |
| γ | 90° |
| Cell volume | 11926 ± 5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1036 |
| Residual factor for significantly intense reflections | 0.0718 |
| Weighted residual factors for significantly intense reflections | 0.1747 |
| Weighted residual factors for all reflections included in the refinement | 0.1943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177430 (current) | 2016-03-04 | cif/ Updating files of 4086399, 4086400 Original log message: Adding full bibliography for 4086399--4086400.cif. |
4086400.cif |
| 175298 | 2016-01-30 | cif/ Adding structures of 4086399, 4086400 via cif-deposit CGI script. |
4086400.cif |
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