Information card for entry 7037982

Structure parameters

• Formula: C19 H26 Cl F6 N4 P Ru
• Calculated formula: C19 H26 Cl F6 N4 P Ru
• SMILES: C1N2C=CN(C2=[Ru]23456(=C7N1C=CN7C)([c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C)Cl)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.85 ± 0.0018 Å
• b: 11.108 ± 0.002 Å
• c: 23.386 ± 0.005 Å
• α: 90°
• β: 97.54 ± 0.03°
• γ: 90°
• Cell volume: 2279.1 ± 0.8 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No