Information card for entry 4072150

Structure parameters

• Formula: C21 H27 I2 N5 O Ru
• Calculated formula: C21 H27 I2 N5 O Ru
• SMILES: [Ru]12(I)(I)([n]3c(n4[n]1c(cc4C)C)cccc3N1C=2N(C=C1)CCCCCCC)C#[O]
• Title of publication: Ruthenium(II) Complexes Bearing a Pyridyl-Supported Pyrazolyl−N-Heterocyclic Carbene (NNC) Ligand and Their Catalytic Activity in the Transfer Hydrogenation of Ketones
• Authors of publication: Zeng, Fanlong; Yu, Zhengkun
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 22
• Pages of publication: 6025
• a: 14.925 ± 0.003 Å
• b: 17.76 ± 0.003 Å
• c: 9.3659 ± 0.0018 Å
• α: 90°
• β: 99.702 ± 0.003°
• γ: 90°
• Cell volume: 2447.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No