Information card for entry 4081375

Structure parameters

• Formula: C50 H56 N4 P2 Ru
• Calculated formula: C50 H56 N4 P2 Ru
• SMILES: C1(N(C(=C(C)N1C)C)C)=[RuH2]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C(=C(C)N1C)C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Small Molecule Reactivity oftrans-Dihydride Isomers of Ru(NHC)2(PPh3)2H2(NHC = N-Heterocyclic Carbene)
• Authors of publication: Davies, Caroline J. E.; Lowe, John P.; Mahon, Mary F.; Poulten, Rebecca C.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4927
• a: 11.02 ± 0.0001 Å
• b: 9.334 ± 0.0002 Å
• c: 21.803 ± 0.0004 Å
• α: 90°
• β: 102.602 ± 0.001°
• γ: 90°
• Cell volume: 2188.64 ± 0.07 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: 0.0408
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No