Information card for entry 4127166

Structure parameters

• Formula: C28 H35 B F3 N3 O10
• Calculated formula: C28 H32.58 B F3 N3 O10
• Title of publication: Arresting "Loose Bolt" Internal Conversion from -B(OH)2 Groups is the Mechanism for Emission Turn-On in ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors.
• Authors of publication: Sun, Xiaolong; James, Tony D.; Anslyn, Eric Van
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 8.0371 ± 0.0008 Å
• b: 43.43 ± 0.002 Å
• c: 8.4333 ± 0.0009 Å
• α: 90°
• β: 90.928 ± 0.006°
• γ: 90°
• Cell volume: 2943.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No