Information card for entry 1570354

Structure parameters

• Formula: C60 H59 B2 F24 N4 P4 W
• Calculated formula: C60 H59 B2 F24 N4 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: 12.833 ± 0.003 Å
• b: 24.785 ± 0.005 Å
• c: 19.899 ± 0.004 Å
• α: 90°
• β: 91.015 ± 0.007°
• γ: 90°
• Cell volume: 6328 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No