Information card for entry 4064404

Structure parameters

• Common name: Mes[CNH]Ru(CHPh)(PCy3)Cl2
• Formula: C49 H70 Cl4 N3 P Ru
• Calculated formula: C49 H70 Cl4 N3 P Ru
• SMILES: C1=CN(C(N1c1c(cc(cc1C)C)C)=[Ru](=Cc1ccccc1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)Cl)CCNc1c(cc(cc1C)C)C.C(Cl)Cl
• Title of publication: Coordination Chemistry of a Hemilabile Amino-Tethered N-Heterocyclic Carbene with Ruthenium(II)
• Authors of publication: Jong, Howard; Patrick, Brian O.; Fryzuk, Michael D.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2333
• a: 15.643 ± 0.0011 Å
• b: 20.6125 ± 0.0015 Å
• c: 16.0619 ± 0.0012 Å
• α: 90°
• β: 107.075 ± 0.002°
• γ: 90°
• Cell volume: 4950.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No