Information card for entry 4079652

Structure parameters

• Formula: C20 H36 Cl N3 Ru
• Calculated formula: C20 H36 Cl N3 Ru
• SMILES: [c]12(C(C)C)[Ru]34567([c]([cH]3[cH]27)(C)[cH]6[cH]15)(N(C(C)C)C(NC(C)C)=[N]4C(C)C)Cl
• Title of publication: Ruthenium(II) Arene Complexes with Asymmetrical Guanidinate Ligands: Synthesis, Characterization, and Application in the Base-Free Catalytic Isomerization of Allylic Alcohols
• Authors of publication: Garc\?ía-Álvarez, Rocío; Suárez, Francisco J.; D\?íez, Josefina; Crochet, Pascale; Cadierno, Victorio; Antiñolo, Antonio; Fernández-Galán, Rafael; Carrillo-Hermosilla, Fernando
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8301
• a: 11.7104 ± 0.0002 Å
• b: 14.4204 ± 0.0002 Å
• c: 13.0139 ± 0.0002 Å
• α: 90°
• β: 91.326 ± 0.001°
• γ: 90°
• Cell volume: 2197.05 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No