Information card for entry 4114052

Structure parameters

• Common name: kfs02
• Formula: C31 H40 Br3 N6 O
• Calculated formula: C31 H40 Br3 N6 O
• 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: 12.8356 ± 0.0002 Å
• b: 13.5677 ± 0.0002 Å
• c: 40.1694 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6995.48 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No