Information card for entry 4079653

Structure parameters

• Formula: C27 H42 Cl N3 Ru
• Calculated formula: C27 H42 Cl N3 Ru
• SMILES: [c]12([cH]3[cH]4[c]5([cH]6[cH]1[Ru]123456(N(C(C)C)C(NC(C)C)=[N]1c1ccc(cc1)C(C)(C)C)Cl)C)C(C)C
• 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: 34.9253 ± 0.0009 Å
• b: 13.8742 ± 0.0004 Å
• c: 11.7132 ± 0.0003 Å
• α: 90°
• β: 107.197 ± 0.003°
• γ: 90°
• Cell volume: 5422 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No