Information card for entry 4069640

Structure parameters

• Common name: [CpRu(naphthalene)]D-TRISPHAT + CH2Cl2
• Chemical name: h5-Cyclopentadienyl-h6-naphthalene-ruthenium(II) delta-TRISPHAT dichloromethane solvate
• Formula: C34 H15 Cl14 O6 P Ru
• Calculated formula: C34 H15 Cl14 O6 P Ru
• SMILES: [Ru]123456789([c]%10%11[cH]1[cH]2[cH]3[cH]4[c]5%10cccc%11)[cH]1[cH]6[cH]7[cH]8[cH]91.Clc1c(Cl)c(Cl)c2O[P]34(Oc2c1Cl)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O4.ClCCl
• Title of publication: [CpRu(η6-naphthalene)]PF6as Precursor in Complex Synthesis and Catalysis with the Cyclopentadienyl-Ruthenium(II) Cation
• Authors of publication: Hintermann, Lukas; Xiao, Li; Labonne, Aurélie; Englert, Ulli
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5739
• a: 10.1227 ± 0.001 Å
• b: 20.0704 ± 0.0019 Å
• c: 20.0116 ± 0.0019 Å
• α: 90°
• β: 99.168 ± 0.002°
• γ: 90°
• Cell volume: 4013.8 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No