Information card for entry 7153411

Structure parameters

• Formula: C23 H19 B N2 O2
• Calculated formula: C23 H19 B N2 O2
• SMILES: c1ccc(C2=CC(c3ccc[nH]3)=[O][B](O2)(c2ccccc2)c2ccccc2)[nH]1
• Title of publication: Modification at a boron unit: tuning electronic and optical properties of pi-conjugated acyclic anion receptors.
• Authors of publication: Maeda, Hiromitsu; Takayama, Mayumi; Kobayashi, Kazuki; Shinmori, Hideyuki
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 19
• Pages of publication: 4308 - 4315
• a: 11.512 ± 0.005 Å
• b: 14.056 ± 0.004 Å
• c: 11.554 ± 0.004 Å
• α: 90°
• β: 99.314 ± 0.016°
• γ: 90°
• Cell volume: 1844.9 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No