Information card for entry 4069689

Structure parameters

• Formula: C23 H34 Cl F6 N4 P Ru
• Calculated formula: C23 H34 Cl F6 N4 P Ru
• SMILES: C12N(C=CN1CN1C=CN(C1=[Ru]13456=2([c]2([cH]1[cH]3[c]4([cH]5[cH]62)C)C(C)C)Cl)C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 23.6976 ± 0.0018 Å
• b: 23.6976 ± 0.0018 Å
• c: 9.7412 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5470.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No