Information card for entry 7129230

Structure parameters

• Formula: C27 H21 B N2 O2
• Calculated formula: C27 H21 B N2 O2
• SMILES: B(O)(c1ccc(cc1)/C=C(\C#N)c1ccc(N(c2ccccc2)c2ccccc2)cc1)O
• Title of publication: Chiral recognition coupled with chemometrics using boronate ensembles containing D-π-A cyanostilbenes
• Authors of publication: Kawaguchi, Kaede; Moro, Ayana; Kojima, Soya; Kubo, Yuji
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 7.6398 ± 0.0002 Å
• b: 9.7054 ± 0.0003 Å
• c: 15.9804 ± 0.0005 Å
• α: 94.283 ± 0.002°
• β: 100.646 ± 0.001°
• γ: 108.956 ± 0.001°
• Cell volume: 1089.73 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No