Information card for entry 1552347

Structure parameters

• Common name: BS-C-116
• Formula: C47 H94 Cl2 F3 N4 O3 P4 S W2
• Calculated formula: C47 H94 Cl2 F3 N4 O3 P4 S W2
• SMILES: C1C[P](C(C)(C)C)(C(C)(C)C)[W]2(N1CC[P]2(C(C)(C)C)C(C)(C)C)([N]#[N][W]12(N(CC[P]1(C(C)(C)C)C(C)(C)C)CC[P]2(C(C)(C)C)C(C)(C)C)Cl)Cl.FC(F)(F)S(=O)(=O)[O-].c1ccccc1
• Title of publication: Selectivity of Tungsten Mediated Dinitrogen Splitting vs. Proton Reduction
• Authors of publication: Schluschaß, Bastian; Abbenseth, Josh; Demeshko, Serhiy; Finger, Markus; Franke, Alicja; Herwig, Christian; Würtele, Christian; Ivanović-Burmazović, Ivana; Limberg, Christian; Telser, Joshua; Schneider, Sven
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 19.7515 ± 0.0009 Å
• b: 13.2485 ± 0.0006 Å
• c: 22.2689 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5827.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No