Information card for entry 1552346

Structure parameters

• Common name: BS-A-122
• Formula: C20 H44 Cl3 N P2 W
• Calculated formula: C20 H44 Cl3 N P2 W
• SMILES: C1C[P](C(C)(C)C)(C(C)(C)C)[W]2(N1CC[P]2(C(C)(C)C)C(C)(C)C)(Cl)(Cl)Cl
• 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: 13.1751 ± 0.0007 Å
• b: 14.2709 ± 0.0008 Å
• c: 28.3358 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5327.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0507
• 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: No
• Has Fobs: No