Information card for entry 1570357

Structure parameters

• Formula: C50 H50 B2 F24 N2 P4 W
• Calculated formula: C50 H50 B2 F24 N2 P4 W
• Title of publication: An orbitally adapted push-pull template for N₂ activation and reduction to diazene-diide.
• Authors of publication: Specklin, David; Boegli, Marie-Christine; Coffinet, Anaïs; Escomel, Léon; Vendier, Laure; Grellier, Mary; Simonneau, Antoine
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14262 - 14270
• a: 20.1462 ± 0.0011 Å
• b: 11.8225 ± 0.0006 Å
• c: 22.9963 ± 0.0012 Å
• α: 90°
• β: 92.163 ± 0.002°
• γ: 90°
• Cell volume: 5473.3 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0256
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No