Information card for entry 4514322

Structure parameters

• Formula: C21 H18 B3 N3 O6
• Calculated formula: C21 H12 B3 N3 O6
• SMILES: n1c(nc(nc1c1ccc(cc1)B(O)O)c1ccc(cc1)B(O)O)c1ccc(cc1)B(O)O
• Title of publication: Supramolecular Hydrogel Derived from A C3-symmetric Boronic acid Derivative for Stimuli Responsive Release of Insulin and Doxorubicin.
• Authors of publication: Sarkar, Koushik; Dastidar, Parthasarathi
• Journal of publication: Langmuir : the ACS journal of surfaces and colloids
• Year of publication: 2017
• a: 31.2369 ± 0.0002 Å
• b: 44.0844 ± 0.0004 Å
• c: 29.4269 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 40522.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No