Information card for entry 1552349

Structure parameters

• Common name: BS-B-135
• Formula: C27 H51 Cl F3 N2 O3 P2 S W
• Calculated formula: C27 H51 Cl F3 N2 O3 P2 S W
• SMILES: [W]12(Cl)([P](CC[NH]2CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)#N.S(=O)(=O)([O-])C(F)(F)F.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: 19.1996 ± 0.0008 Å
• b: 10.9562 ± 0.0004 Å
• c: 16.6152 ± 0.0007 Å
• α: 90°
• β: 99.585 ± 0.002°
• γ: 90°
• Cell volume: 3446.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No