Information card for entry 1514933

Structure parameters

• Formula: C30 H35 B O9
• Calculated formula: C30 H35 B O9
• SMILES: [B]1([O]=C(/C=C/c2ccc(O)c(OC)c2)C=C(O1)/C=C/c1ccc(c(c1)OC)O)(OC)c1ccccc1.OC.OC
• Title of publication: A simple and effective colorimetric technique for the detection of boronic acids and their derivatives
• Authors of publication: Lawrence, Katherine; Flower, Stephen E.; Kociok-Kohn, Gabriele; Frost, Christopher G.; James, Tony D.
• Journal of publication: Analytical Methods
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 8
• Pages of publication: 2215
• a: 14.1656 ± 0.0007 Å
• b: 14.6048 ± 0.0005 Å
• c: 14.5328 ± 0.0006 Å
• α: 90°
• β: 104.242 ± 0.002°
• γ: 90°
• Cell volume: 2914.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No