Information card for entry 7037981

Structure parameters

• Formula: C23 H32 Cl2 N2 Ru
• Calculated formula: C23 H32 Cl2 N2 Ru
• SMILES: c12ccccc1N(C(N2C(C)C)=[Ru]12345([cH]6[c]5([cH]4[cH]3[c]2([cH]16)C(C)C)C)(Cl)Cl)C(C)C
• Title of publication: Selective hydrogenation of levulinic acid to γ-valerolactone using in situ generated ruthenium nanoparticles derived from Ru-NHC complexes.
• Authors of publication: Tay, Boon Ying; Wang, Cun; Phua, Pim Huat; Stubbs, Ludger Paul; Huynh, Han Vinh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3558 - 3563
• a: 7.1962 ± 0.0014 Å
• b: 10.047 ± 0.002 Å
• c: 16.148 ± 0.003 Å
• α: 87.35 ± 0.03°
• β: 84.96 ± 0.03°
• γ: 71.8 ± 0.03°
• Cell volume: 1104.6 ± 0.4 ų
• Cell temperature: 115.15 K
• Ambient diffraction temperature: 115.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.3952
• Weighted residual factors for all reflections included in the refinement: 0.4074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.679
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No