Information card for entry 1570353

Structure parameters

• Formula: C82 H48 B2 F24 N2 P4 W
• Calculated formula: C82 H48 B2 F24 N2 P4 W
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[W]21(/N=N/B(c1c(c(c(c(c1F)F)F)F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)[P](c1ccccc1)(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1
• 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: 13.6255 ± 0.0005 Å
• b: 28.1927 ± 0.0011 Å
• c: 22.8261 ± 0.0009 Å
• α: 90°
• β: 101.761 ± 0.001°
• γ: 90°
• Cell volume: 8584.3 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No