Information card for entry 4088203

Structure parameters

• Formula: C56 H47 Al B F20 N3
• Calculated formula: C56 H47 Al B F20 N3
• SMILES: [Al]1([N](c2c(cccc2C(C)C)C(C)C)=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)([N]#CC)C.Fc1c(c(F)c(F)c(F)c1F)[B-](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: A Frustrated Lewis Pair Based on a Cationic Aluminum Complex and Triphenylphosphine
• Authors of publication: Stennett, Tom E.; Pahl, Jürgen; Zijlstra, Harmen S.; Seidel, Falk W.; Harder, Sjoerd
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 207
• a: 17.276 ± 0.0003 Å
• b: 15.8452 ± 0.0002 Å
• c: 20.1635 ± 0.0003 Å
• α: 90°
• β: 97.3436 ± 0.0015°
• γ: 90°
• Cell volume: 5474.32 ± 0.14 ų
• Cell temperature: 99.94 ± 0.13 K
• Ambient diffraction temperature: 99.94 ± 0.13 K
• Number of distinct elements: 6
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No