Information card for entry 4086400

Structure parameters

• 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 ų
• 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