Information card for entry 1571911

Structure parameters

• Formula: C70 H48 Al F15 Mo N4 P4
• Calculated formula: C70 H48 Al F15 Mo N4 P4
• SMILES: [Mo]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)([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)[N]#N
• 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: 14.6308 ± 0.0001 Å
• b: 15.5072 ± 0.0001 Å
• c: 15.9055 ± 0.0002 Å
• α: 77.247 ± 0.001°
• β: 69.209 ± 0.001°
• γ: 85.109 ± 0.001°
• Cell volume: 3290.37 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9765
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No