Information card for entry 4131248

Structure parameters

• Formula: C23 H22 B N O2
• Calculated formula: C23 H22 B N O2
• SMILES: c1(c(cccc1)CN(C)Cc1c2ccccc2cc2ccccc12)B(O)O
• Title of publication: Disaggregation is a Mechanism for Emission Turn-On of ortho-Aminomethylphenylboronic Acid-Based Saccharide Sensors.
• Authors of publication: Chapin, Brette M.; Metola, Pedro; Vankayala, Sai Lakshmana; Woodcock, H. Lee; Mooibroek, Tiddo J.; Lynch, Vincent M.; Larkin, Joseph D.; Anslyn, Eric V.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5568 - 5578
• a: 9.8642 ± 0.0007 Å
• b: 12.484 ± 0.0007 Å
• c: 15.7552 ± 0.0009 Å
• α: 90°
• β: 98.445 ± 0.004°
• γ: 90°
• Cell volume: 1919.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No