Information card for entry 4330353

Structure parameters

• Common name: [HPNPRuCl(CO)2](BF4) (8)
• Formula: C18 H37 B Cl F4 N O2 P2 Ru
• Calculated formula: C18 H37 B Cl F4 N O2 P2 Ru
• SMILES: C(C)(C)[P]1(C(C)C)CC[NH]2CC[P](C(C)C)(C(C)C)[Ru]12(C#[O])(C#[O])Cl.[B](F)(F)(F)[F-]
• 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: 11.7009 ± 0.0005 Å
• b: 12.2407 ± 0.0005 Å
• c: 17.5457 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2513.02 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0175
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.0377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No