Information card for entry 4064406

Structure parameters

• Common name: Mes[CNH]Ru(CHPh)(PMe3)Cl2
• Formula: C33 H44 Cl2 N3 P Ru
• Calculated formula: C33 H44 Cl2 N3 P Ru
• SMILES: C1=CN2C(N1c1c(cc(cc1C)C)C)=[Ru](=Cc1ccccc1)([NH](CC2)c1c(cc(cc1C)C)C)([P](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: 14.3005 ± 0.0003 Å
• b: 17.1993 ± 0.0004 Å
• c: 13.4452 ± 0.0003 Å
• α: 90°
• β: 104.821 ± 0.001°
• γ: 90°
• Cell volume: 3196.94 ± 0.12 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No