Information card for entry 4083042

Structure parameters

• Formula: C47 H65 Cl3 N2 O P2 Ru
• Calculated formula: C47 H65 Cl3 N2 O P2 Ru
• SMILES: C1N2c3cccc4cccc(c34)[N]31C[P](C1CCCCC1)(C1CCCCC1)[Ru]3(C#[O])(/C=C/c1ccccc1)([P](C2)(C1CCCCC1)C1CCCCC1)Cl.C(Cl)Cl
• Title of publication: Dihydroperimidine-Derived PNP Pincer Complexes as Intermediates en Route to N-Heterocyclic Carbene Pincer Complexes
• Authors of publication: Hill, Anthony F.; McQueen, Caitlin M. A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1909
• a: 10.1115 ± 0.0002 Å
• b: 13.58 ± 0.0004 Å
• c: 17.8467 ± 0.0005 Å
• α: 90.4611 ± 0.001°
• β: 100.149 ± 0.0015°
• γ: 108.957 ± 0.0015°
• Cell volume: 2275.81 ± 0.11 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No