Information card for entry 7120870

Structure parameters

• Formula: C16 H19 B O2
• Calculated formula: C16 H19 B O2
• SMILES: B1(c2ccc3cccccc23)OC(C)(C)C(O1)(C)C
• Title of publication: Azulene–boronate esters: colorimetric indicators for fluoride in drinking water
• Authors of publication: López-Alled, Carlos M.; Sanchez-Fernandez, Adrian; Edler, Karen J.; Sedgwick, Adam C.; Bull, Steven D.; McMullin, Claire L.; Kociok-Köhn, Gabriele; James, Tony D.; Wenk, Jannis; Lewis, Simon E.
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 10.4172 ± 0.0009 Å
• b: 11.5094 ± 0.0009 Å
• c: 12.3947 ± 0.0019 Å
• α: 90°
• β: 99.589 ± 0.013°
• γ: 90°
• Cell volume: 1465.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1015
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No