Information card for entry 4069105

Structure parameters

• Common name: [RuCl2(PNNP)]
• Formula: C34 H34 Cl2 N2 P2 Ru
• Calculated formula: C34 H34 Cl2 N2 P2 Ru
• SMILES: [Ru]123(Cl)(Cl)[P@]4(c5ccccc5C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2ccccc2[P@@]1(CC4)c1ccccc1)c1ccccc1
• Title of publication: PNNP Macrocycles: A New Class of Ligands for Asymmetric Catalysis
• Authors of publication: Ranocchiari, Marco; Mezzetti, Antonio
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 5
• Pages of publication: 1286
• a: 17.0214 ± 0.001 Å
• b: 10.1901 ± 0.0006 Å
• c: 18.4792 ± 0.0011 Å
• α: 90°
• β: 105.423 ± 0.001°
• γ: 90°
• Cell volume: 3089.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No