Information card for entry 7023312

Structure parameters

• Formula: C22 H25 Br N4 O2 Ru
• Calculated formula: C22 H25 Br N4 O2 Ru
• SMILES: [Ru]12(Br)(c3c(cccc3N3C=1N(C=C3)CCCC)N1C=2N(C=C1)CCCC)(C#[O])C#[O]
• Title of publication: Ruthenium(II) carbonyl complexes bearing CCC-pincer bis-(carbene) ligands: synthesis, structures and activities toward recycle transfer hydrogenation reactions.
• Authors of publication: Naziruddin, Abbas Raja; Huang, Zhao-Jiunn; Lai, Wei-Chih; Lin, Wan-Jung; Hwang, Wen-Shu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 13161 - 13171
• a: 13.5343 ± 0.0007 Å
• b: 16.315 ± 0.0008 Å
• c: 20.324 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4487.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No