Information card for entry 7018885

Structure parameters

• Formula: C39 H39 Cl N O2 P Ru S
• Calculated formula: C39 H39 Cl N O2 P Ru S
• SMILES: [Ru]123(Cl)([P](c4ccccc4)(c4ccccc4)c4ccccc4)([O]=C(O1)C)=C1Sc4ccccc4N1C[CH]2=[C]3(C)C.c1(ccccc1)C
• Title of publication: One-step entry to olefin-tethered N,S-heterocyclic carbene complexes of ruthenium with mixed ligands
• Authors of publication: Ding, Nini; Zhang, Wenhua; Hor, T. S. Andy
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 19
• Pages of publication: 5988
• a: 10.2076 ± 0.0014 Å
• b: 12.203 ± 0.0017 Å
• c: 14.881 ± 0.002 Å
• α: 87.596 ± 0.003°
• β: 71.425 ± 0.003°
• γ: 80.448 ± 0.003°
• Cell volume: 1732.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No