Information card for entry 4064405

Structure parameters

• Common name: Mes[CNH]Ru(CHPh)(py)Cl2
• Formula: C35 H39 Cl2 N4 Ru
• Calculated formula: C35 H39 Cl2 N4 Ru
• SMILES: C1=CN2C(N1c1c(cc(cc1C)C)C)=[Ru](=Cc1ccccc1)([n]1ccccc1)(Cl)(Cl)[NH](CC2)c1c(cc(cc1C)C)C
• 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: 14.3483 ± 0.0016 Å
• b: 11.9147 ± 0.0014 Å
• c: 19.481 ± 0.002 Å
• α: 90°
• β: 105.065 ± 0.005°
• γ: 90°
• Cell volume: 3215.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No