Information card for entry 4028903

Structure parameters

• Formula: C21 H24 B N3 O2
• Calculated formula: C21 H24 B N3 O2
• SMILES: O1B(c2ccccc2Cn2nnc(c2)c2ccccc2)OC(C1(C)C)(C)C
• Title of publication: “Click-fluors”: Modular Fluorescent Saccharide Sensors Based on a 1,2,3-Triazole Ring
• Authors of publication: Scrafton, David K.; Taylor, James E.; Mahon, Mary F.; Fossey, John S.; James, Tony D.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2871 - 2874
• a: 8.785 ± 0.0001 Å
• b: 11.705 ± 0.0002 Å
• c: 18.742 ± 0.0003 Å
• α: 90°
• β: 90.368 ± 0.001°
• γ: 90°
• Cell volume: 1927.17 ± 0.05 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: 0.0565
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No