Information card for entry 4114051

Structure parameters

• Common name: kw3apybr
• Formula: C31 H41 Br3 Cl2 N6
• Calculated formula: C31 H41 Br3 Cl2 N6
• SMILES: [Br-].[Br-].[Br-].ClCCl.[n+]1(Cc2c(c(C[n+]3cccc(N)c3)c(c(C[n+]3cccc(N)c3)c2CC)CC)CC)cccc(N)c1
• Title of publication: Slow Anion Exchange, Conformational Equilibria, and Fluorescent Sensing in Venus Flytrap Aminopyridinium-Based Anion Hosts
• Authors of publication: Karl J. Wallace; Warwick J. Belcher; David R. Turner; Kauser F. Syed; Jonathan W. Steed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9699 - 9715
• a: 21.047 ± 0.004 Å
• b: 12.394 ± 0.003 Å
• c: 13.721 ± 0.003 Å
• α: 90°
• β: 101.324 ± 0.003°
• γ: 90°
• Cell volume: 3509.5 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1162
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No