Information card for entry 1573267

Structure parameters

• Formula: C47 H73 B Mo O2.5 P4
• Calculated formula: C47 H73 B Mo O2.5 P4
• SMILES: C1=[O][Mo]23(O1)([P](CC[P]3(CC)CC)(CC)CC)[P](CC[P]2(CC)CC)(CC)CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1
• Title of publication: Reactivity of metal hydrides with CO₂: going beyond formate with a high-valent cationic pentahydride Mo(vi) complex.
• Authors of publication: Queyriaux, Nicolas; Cabrera-Trujillo, Jorge J; Durvin, Nina; Vendier, Laure; Miqueu, Karinne; Simonneau, Antoine
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 20582 - 20589
• a: 15.332 ± 0.003 Å
• b: 15.378 ± 0.003 Å
• c: 23.433 ± 0.005 Å
• α: 101.532 ± 0.006°
• β: 99.455 ± 0.005°
• γ: 108.14 ± 0.005°
• Cell volume: 4989.8 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1419
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No