Information card for entry 7104328

Structure parameters

• Formula: C30 H28 B N O3
• Calculated formula: C30 H28 B N O3
• SMILES: c12ccccc1cc1ccccc1c2C[NH+](C)Cc1ccccc1[B]1(OC)Oc2c(cccc2)O1
• Title of publication: Catechol boronate formation and its electrochemical oxidation.
• Authors of publication: Zhang, Lu; Kerszulis, Justin A; Clark, Ronald J; Ye, Tao; Zhu, Lei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 2151 - 2153
• a: 15.4162 ± 0.0004 Å
• b: 7.3575 ± 0.0002 Å
• c: 20.8718 ± 0.0005 Å
• α: 90°
• β: 92.865 ± 0.001°
• γ: 90°
• Cell volume: 2364.42 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No