Information card for entry 4114055

Structure parameters

• Formula: C32 H42 Br3 N3 O
• Calculated formula: C32 H42 Br3 N3 O
• SMILES: [Br-].[Br-].[Br-].CCO.[n+]1(Cc2c(c(c(c(c2CC)C[n+]2ccccc2)CC)C[n+]2ccccc2)CC)ccccc1
• 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: 10.1837 ± 0.0003 Å
• b: 14.8317 ± 0.0005 Å
• c: 22.3545 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3376.46 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No