Information card for entry 7204241

Structure parameters

• Formula: C14 H22 B N O2
• Calculated formula: C14 H22 B N O2
• SMILES: O1[B]2(OCC(C1)(C)C)[N](Cc1c2cccc1)(C)C
• Title of publication: Design, synthesis and structure of new potential electrochemically active boronic acid-based glucose sensors
• Authors of publication: Jens Chr. Norrild; Inger Søtofte
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 303 - 311
• a: 9.0771 ± 0.0001 Å
• b: 12.103 ± 0.0002 Å
• c: 12.8969 ± 0.0001 Å
• α: 90°
• β: 103.667 ± 0.001°
• γ: 90°
• Cell volume: 1376.74 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections: 0.1246
• Weighted residual factors for significantly intense reflections: 0.1067
• Goodness-of-fit parameter for all reflections: 1.136
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No