Information card for entry 1516263

Structure parameters

• Formula: C26 H41 Cl F9 N5 O6
• Calculated formula: C26 H41 Cl F9 N5 O6
• SMILES: N(=C1N(C)CCN1C)C1=C(C1=[N+](C(C)C)C(C)C)N(C(C)C)C(C)C.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.[Cl-]
• Title of publication: A Class of Phase-Transfer Catalyst with Interionic Strain: Insight into the Bonding of Disubstituted N- vs Carbene-Stabilized N(I)-Centered Cations.
• Authors of publication: Mirabdolbaghi, Roya; Dudding, Travis; Stamatatos, Theocharis
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2790 - 2793
• a: 16.646 ± 0.004 Å
• b: 22.121 ± 0.005 Å
• c: 9.329 ± 0.002 Å
• α: 90°
• β: 90.328 ± 0.007°
• γ: 90°
• Cell volume: 3435.1 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.3472
• Residual factor for significantly intense reflections: 0.294
• Weighted residual factors for significantly intense reflections: 0.6423
• Weighted residual factors for all reflections included in the refinement: 0.6581
• Goodness-of-fit parameter for all reflections included in the refinement: 2.637
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No