Information card for entry 4069293

Structure parameters

• Formula: C49 H49 B Cl2 N4 O Ru
• Calculated formula: C49 H49 B Cl2 N4 O Ru
• SMILES: [Ru]1234567(Oc8c(C(n9[n]1ccc9)n1[n]2ccc1)cccc8)[c]1([cH]3[cH]4[c]5([cH]6[cH]71)C)C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(CCl)Cl
• Title of publication: Base-Free Transfer Hydrogenation of Ketones Using Arene Ruthenium(II) Complexes
• Authors of publication: Carrión, M. Carmen; Sepúlveda, Francisco; Jalón, Félix A.; Manzano, Blanca R.; Rodríguez, Ana M.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3822
• a: 12.0756 ± 0.001 Å
• b: 14.3033 ± 0.0011 Å
• c: 24.6336 ± 0.0019 Å
• α: 90°
• β: 93.876 ± 0.001°
• γ: 90°
• Cell volume: 4245 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0809
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No