Information card for entry 4075103

Structure parameters

• Chemical name: Bis(3,5-dimethylpyrazol-1-yl)acetato-chloro- (2-oxacyclohexylidene)-triphenylphosphine-ruthenium(ii)
• Formula: C35 H38 Cl N4 O3 P Ru
• Calculated formula: C35 H38 Cl N4 O3 P Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(OC(=O)C(n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(Cl)=C1OCCCC1
• 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: 10.254 ± 0.003 Å
• b: 14.407 ± 0.006 Å
• c: 22.05 ± 0.008 Å
• α: 90°
• β: 92.597 ± 0.018°
• γ: 90°
• Cell volume: 3254 ± 2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No