Information card for entry 4081064

Structure parameters

• Formula: C46 H45 Br N2 O2 P2 Ru
• Calculated formula: C46 H45 Br N2 O2 P2 Ru
• SMILES: [Ru]12(Br)([P](CCn3c[n+](cc23)c2c(cc(cc2C)C)C)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[O]=C(O1)C
• Title of publication: Abnormal N-Heterocyclic Carbene-Phosphine Ruthenium(II) Complexes as Active Catalysts for Transfer Hydrogenation
• Authors of publication: Witt, Julia; Pöthig, Alexander; Kühn, Fritz E.; Baratta, Walter
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4042
• a: 11.8808 ± 0.0003 Å
• b: 17.5398 ± 0.0003 Å
• c: 19.5471 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4073.36 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0136
• Residual factor for significantly intense reflections: 0.0132
• Weighted residual factors for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections included in the refinement: 0.0387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No