Information card for entry 7023670

Structure parameters

• Formula: C44 H21 Al F27 N
• Calculated formula: C44 H21 Al F27 N
• SMILES: [AlH](c1c(c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1c1c(c(c(c(c1F)F)F)F)F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(C)[N+](CC)(CC)CC
• Title of publication: Activation of H2 using P/Al based frustrated Lewis pairs and reactions with olefins.
• Authors of publication: Ménard, Gabriel; Tran, Lina; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13685 - 13691
• a: 16.2527 ± 0.0009 Å
• b: 15.8456 ± 0.0009 Å
• c: 17.1208 ± 0.0008 Å
• α: 90°
• β: 106.582 ± 0.002°
• γ: 90°
• Cell volume: 4225.8 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No