Information card for entry 4129446

Structure parameters

• Formula: C35 H66 B F4 N7
• Calculated formula: C35 H66 B F4 N7
• SMILES: N(C(N=C1C(=C1N(C(C)C)C(C)C)N(C(C)C)C(C)C)=[NH+]CCCC)=C1C(N(C(C)C)C(C)C)=C1N(C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Higher-Order Cyclopropenimine Superbases: Direct Neutral Brønsted Base Catalyzed Michael Reactions with α-Aryl Esters.
• Authors of publication: Nacsa, Eric D.; Lambert, Tristan H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 32
• Pages of publication: 10246 - 10253
• a: 11.61 ± 0.002 Å
• b: 13.349 ± 0.003 Å
• c: 14.323 ± 0.003 Å
• α: 94.896 ± 0.003°
• β: 91.124 ± 0.003°
• γ: 114.606 ± 0.003°
• Cell volume: 2007.1 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No