Information card for entry 4330354

Structure parameters

• Common name: [(HPNPRu)2(Cl)2(SO3CF3)]SO3CF3 (9)
• Formula: C34 H74 Cl2 F6 N2 O6 P4 Ru2 S2
• Calculated formula: C34 H74 Cl2 F6 N2 O6 P4 Ru2 S2
• SMILES: C1C[P](C(C)C)(C(C)C)[Ru]234([NH]1CC[P]2(C(C)C)C(C)C)[O]=S(C(F)(F)F)(O[Ru]12([NH](CC[P]1(C(C)C)C(C)C)CC[P]2(C(C)C)C(C)C)([Cl]3)[Cl]4)=O.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Bimetallic Ruthenium PNP Pincer Complex As a Platform to Model Proposed Intermediates in Dinitrogen Reduction to Ammonia
• Authors of publication: Sergio S. Rozenel; John Arnold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9730 - 9739
• a: 10.242 ± 0.002 Å
• b: 34.018 ± 0.008 Å
• c: 14.882 ± 0.003 Å
• α: 90°
• β: 103.049 ± 0.004°
• γ: 90°
• Cell volume: 5051.2 ± 1.9 ų
• Cell temperature: 144 ± 2 K
• Ambient diffraction temperature: 144 ± 2 K
• Number of distinct elements: 9
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No