Information card for entry 4069688

Structure parameters

• Formula: C27 H35 Cl N2 O3 Ru
• Calculated formula: C27 H35 Cl N2 O3 Ru
• SMILES: C12N(C=CN1c1c(cc(cc1C)C)C)CC(=O)O[Ru]13456=2([cH]2[cH]1[c]3([cH]4[cH]5[c]62C)C(C)C)Cl.CC(=O)C
• Title of publication: Chelating NHC Ruthenium(II) Complexes as Robust Homogeneous Hydrogenation Catalysts
• Authors of publication: Gandolfi, Claudio; Heckenroth, Marion; Neels, Antonia; Laurenczy, Gábor; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5112
• a: 8.0931 ± 0.0007 Å
• b: 10.5933 ± 0.0011 Å
• c: 30.176 ± 0.003 Å
• α: 90°
• β: 93.321 ± 0.008°
• γ: 90°
• Cell volume: 2582.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0944
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No