Information card for entry 2011636

Structure parameters

• Chemical name: Chloro[eta^6^:eta^1^:eta^1^-{1-(3-(2-(diphenylphosphanyl)ethyl)benzyl) -3,5-dimethyl-1H-pyrazole}]ruthenium(II) trifluoromethanesulfonate
• Formula: C27 H27 Cl F3 N2 O3 P Ru S
• Calculated formula: C27 H27 Cl F3 N2 O3 P Ru S
• SMILES: [Ru]12(Cl)([cH]34)([cH]35)([cH]43)([c]34CC[P]1(c1ccccc1)c1ccccc1)([cH]43)[c]35CN1[N]2=C(C)C=C1C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Chloro(1-{3-[2-(diphenylphosphanyl-κ<i>P</i>)ethyl]-η^6^-benzyl}-3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)ruthenium(II) trifluoromethanesulfonate
• Authors of publication: Therrien, Bruno; Ward, Thomas R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: e561 - e561
• a: 9.3674 ± 0.0003 Å
• b: 11.0111 ± 0.0003 Å
• c: 13.6724 ± 0.0004 Å
• α: 94.198 ± 0.001°
• β: 92.139 ± 0.001°
• γ: 98.968 ± 0.001°
• Cell volume: 1387.57 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes