Information card for entry 7119669

Structure parameters

• Formula: C36 H42 B2 N6 O4
• Calculated formula: C36 H42 B2 N6 O4
• SMILES: B1(OC(C)(C)C(C)(C)O1)c1ccccc1Cn1nnc(c1)c1ccc(c2nnn(Cc3c(B4OC(C)(C)C(C)(C)O4)cccc3)c2)cc1
• Title of publication: Glucose selective bis-boronic acid click-fluor.
• Authors of publication: Zhai, Wenlei; Male, Louise; Fossey, John S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 2218 - 2221
• a: 6.27417 ± 0.00014 Å
• b: 21.9593 ± 0.0005 Å
• c: 12.6125 ± 0.0003 Å
• α: 90°
• β: 96.237 ± 0.002°
• γ: 90°
• Cell volume: 1727.42 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0473
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No