Information card for entry 7037980

Structure parameters

• Formula: C32 H32 Cl5 D N2 Ru
• Calculated formula: C32 H29 Cl5 D4 N2 Ru
• SMILES: c12ccccc1N(C(N2Cc1ccccc1)=[Ru]12345([c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C([2H])([2H])[2H])(Cl)Cl)Cc1ccccc1.C([2H])(Cl)(Cl)Cl
• 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: 15.428 ± 0.003 Å
• b: 12.264 ± 0.003 Å
• c: 18.299 ± 0.004 Å
• α: 90°
• β: 114.33 ± 0.03°
• γ: 90°
• Cell volume: 3154.8 ± 1.4 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 6
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No