Information card for entry 4115785

Structure parameters

• Formula: C63 H69 B F K N2 O7
• Calculated formula: C63 H66 B F K N2 O7
• Title of publication: Colorimetric Fluoride Ion Sensing by Boron-Containing π-Electron Systems
• Authors of publication: Shigehiro Yamaguchi; Seiji Akiyama; Kohei Tamao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 11372 - 11375
• a: 20.8599 ± 0.0009 Å
• b: 12.1728 ± 0.0005 Å
• c: 22.338 ± 0.001 Å
• α: 90°
• β: 102.134 ± 0.002°
• γ: 90°
• Cell volume: 5545.4 ± 0.4 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 7
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No