Information card for entry 4114054

Structure parameters

• Formula: C33 H51 Br3 N6 O3
• Calculated formula: C33 H51 Br3 N6 O3
• SMILES: [Br-].c1[n+](ccc(N)c1)Cc1c(c(c(CC)c(C[n+]2ccc(cc2)N)c1CC)C[n+]1ccc(N)cc1)CC.[Br-].[Br-].OC.OC.OC
• 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: 9.9283 ± 0.0003 Å
• b: 23.4328 ± 0.0008 Å
• c: 16.091 ± 0.0003 Å
• α: 90°
• β: 95.029 ± 0.002°
• γ: 90°
• Cell volume: 3729.13 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No