Information card for entry 4081192

Structure parameters

• Formula: C30 H10 Al Br2 F15
• Calculated formula: C30 H10 Al Br2 F15
• SMILES: [Al]([Br]c1ccccc1)(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.Brc1ccccc1
• Title of publication: Stoichiometric Reduction of CO2to CO by Phosphine/AlX3-Based Frustrated Lewis Pairs
• Authors of publication: Ménard, Gabriel; Gilbert, Thomas M.; Hatnean, Jillian A.; Kraft, Anne; Krossing, Ingo; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4416
• a: 16.566 ± 0.002 Å
• b: 7.4086 ± 0.0009 Å
• c: 24.971 ± 0.003 Å
• α: 90°
• β: 107.62 ± 0.005°
• γ: 90°
• Cell volume: 2920.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No