Information card for entry 7110322

Structure parameters

• Formula: C59 H66.5 B2 N1.5 O4
• Calculated formula: C59 H66.5 B2 N1.5 O4
• Title of publication: Synthesis and structural characterisation of the first bis(bora)calixarene: a selective, bidentate, fluorescent fluoride sensor
• Authors of publication: Arimori, Susumu; Davidson, Matthew G.; Fyles, Thomas M.; Hibbert, Thomas G.; James, Tony D.; Kociok-Köhn, Gabriele I.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2004
• Journal issue: 14
• Pages of publication: 1640 - 1641
• a: 11.036 ± 0.0005 Å
• b: 21.575 ± 0.001 Å
• c: 22.048 ± 0.0013 Å
• α: 90°
• β: 100.507 ± 0.0016°
• γ: 90°
• Cell volume: 5161.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2036
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2723
• Weighted residual factors for all reflections included in the refinement: 0.3238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No