Information card for entry 1570355

Structure parameters

• Formula: C54 H51 B2 F27 N5 O P4 W
• Calculated formula: C54 H56 B2 F24 N2 O 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: 15.1504 ± 0.0009 Å
• b: 23.4318 ± 0.0015 Å
• c: 19.2226 ± 0.0011 Å
• α: 90°
• β: 93.953 ± 0.002°
• γ: 90°
• Cell volume: 6807.8 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• 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: 0.1065
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No