Information card for entry 1571913

Structure parameters

• Formula: C70 H48 Al F15 N4 P4 W
• Calculated formula: C70 H48 Al F15 N4 P4 W
• SMILES: [W]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#N)[N]#[N][Al](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Coordination of Al(C₆F₅)₃ <i>vs.</i> B(C₆F₅)₃ on group 6 end-on dinitrogen complexes: chemical and structural divergences.
• Authors of publication: Escomel, Léon; Martins, Frederico F.; Vendier, Laure; Coffinet, Anaïs; Queyriaux, Nicolas; Krewald, Vera; Simonneau, Antoine
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 29
• Pages of publication: 11321 - 11336
• a: 13.6036 ± 0.0003 Å
• b: 14.8872 ± 0.0002 Å
• c: 22.4046 ± 0.0004 Å
• α: 85.059 ± 0.0013°
• β: 73.4254 ± 0.0018°
• γ: 80.3608 ± 0.0015°
• Cell volume: 4283.9 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections: 0.1775
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9589
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No