Information card for entry 4075102

Structure parameters

• Chemical name: Bis(3,5-dimethylpyrazol-1-yl)acetato-chloro- carbonyl-triphenylphosphine-ruthenium(ii)
• Formula: C32 H32 Cl3 N4 O3 P Ru
• Calculated formula: C32 H32 Cl3 N4 O3 P Ru
• SMILES: C12C(=O)O[Ru](C#[O])(Cl)([n]3c(C)cc(C)n13)([n]1c(C)cc(C)n21)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 10.059 ± 0.005 Å
• b: 11.478 ± 0.004 Å
• c: 15.463 ± 0.004 Å
• α: 82.19 ± 0.014°
• β: 71.12 ± 0.03°
• γ: 78.79 ± 0.02°
• Cell volume: 1651.9 ± 1.1 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No