Information card for entry 4069686

Structure parameters

• Formula: C31 H36 Cl3 N2 O2 P Ru
• Calculated formula: C31 H32 Cl3 N2 O2 P Ru
• SMILES: C12N(C=CN1C[CH]1=[CH2][Ru]=234561([cH]1[cH]6[cH]5[cH]4[cH]31)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C.C(Cl)Cl.[Cl-].O.O
• Title of publication: Chelating NHC Ruthenium(II) Complexes as Robust Homogeneous Hydrogenation Catalysts
• Authors of publication: Gandolfi, Claudio; Heckenroth, Marion; Neels, Antonia; Laurenczy, Gábor; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5112
• a: 33.7082 ± 0.001 Å
• b: 10.004 ± 0.0003 Å
• c: 37.0802 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12504.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No