Information card for entry 4079298

Structure parameters

• Formula: C45 H40 D2 P2 Ru
• Calculated formula: C45 H40 D2 P2 Ru
• SMILES: [CH2]1=[C]2([CH]3=[C]4(C[Ru]51234(c1ccccc1[P]5(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C)C.c1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])[2H]
• Title of publication: Half-Sandwich Ruthenium-Phosphine Complexes with Pentadienyl and Oxo- and Azapentadienyl Ligands
• Authors of publication: Reyna-Madrigal, Amira; Moreno-Gurrola, Anabel; Perez-Camacho, Odilia; Navarro-Clemente, M. Elena; Juárez-Saavedra, Patricia; Leyva-Ramirez, Marco A.; Arif, Atta M.; Ernst, Richard D.; Paz-Sandoval, M. Angeles
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7125
• a: 19.462 ± 0.0004 Å
• b: 18.6629 ± 0.0003 Å
• c: 30.1543 ± 0.0005 Å
• α: 90°
• β: 96.664 ± 0.001°
• γ: 90°
• Cell volume: 10878.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.248
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No