Information card for entry 4075105

Structure parameters

• Chemical name: Bis(3,5-dimethylpyrazol-1-yl)acetato-chloro- (3,3-diphenylallenylidene)-triphenylphosphine-ruthenium(ii)
• Formula: C47 H44 Cl5 N4 O2 P Ru
• Calculated formula: C47 H44 Cl5 N4 O2 P Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(OC(=O)C(n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)=C=C=C(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Ruthenium Carbene, Vinylidene, and Allenylidene Complexes with a Bis(3,5-dimethylpyrazol-1-yl)acetato Heteroscorpionate Ligand
• Authors of publication: Kopf, Henning; Pietraszuk, Cezary; Hübner, Eike; Burzlaff, Nicolai
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2533
• a: 12.451 ± 0.004 Å
• b: 12.551 ± 0.007 Å
• c: 14.899 ± 0.009 Å
• α: 91.81 ± 0.04°
• β: 99.29 ± 0.03°
• γ: 101.42 ± 0.03°
• Cell volume: 2247 ± 2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No