Information card for entry 4081379

Structure parameters

• Formula: C50 H55 I N4 P2 Ru
• Calculated formula: C50 H55 I N4 P2 Ru
• SMILES: [I-].[P](c1ccccc1)(c1ccccc1)([RuH](=C1N(C(=C(C)N1C)C)C)(=C1N(C(=C(C)N1C)C)C)[P](c1ccccc1)(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: 17.886 ± 0.0005 Å
• b: 11.528 ± 0.0004 Å
• c: 12.189 ± 0.0005 Å
• α: 90°
• β: 112.726 ± 0.002°
• γ: 90°
• Cell volume: 2318.13 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No