Information card for entry 4086352

Structure parameters

• Common name: PNP(iPr)Y(H)2Ru(C5Me5)PPh2(CH2CHPhCNCH3)(C4H10O)
• Formula: C61 H88 N2 O P3 Ru Y
• Calculated formula: C61 H88 N2 O P3 Ru Y
• SMILES: C1C(c2ccccc2)N(C)[Y]23([P](c4c(ccc(c4)C)N3c3c(cc(cc3)C)[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)[RuH2]2345([c]6([c]5([c]4([c]3([c]26C)C)C)C)C)[P]1(c1ccccc1)c1ccccc1.C(C)OCC
• Title of publication: PNP-Ligated Heterometallic Rare-Earth/Ruthenium Hydride Complexes Bearing Phosphinophenyl and Phosphinomethyl Bridging Ligands
• Authors of publication: O, Wylie W. N.; Kang, Xiaohui; Luo, Yi; Hou, Zhaomin
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 1030 - 1043
• a: 14.8425 ± 0.001 Å
• b: 17.5448 ± 0.0011 Å
• c: 23.6853 ± 0.0016 Å
• α: 90°
• β: 104.871 ± 0.003°
• γ: 90°
• Cell volume: 5961.3 ± 0.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 7
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No