Information card for entry 2201611

Structure parameters

• Formula: C37 H50 B3 N2 O5
• Calculated formula: C37 H50 B3 N2 O5
• SMILES: [B]1(c2ccccc2)(OB(OB(O1)c1ccccc1)c1ccccc1)O[NH2+]C1CCCCC1.N(=O)(C1CCCCC1)=CC(C)C.c1ccccc1
• Title of publication: Triphenylboroxin complex with <i>N</i>-cyclohexylhydroxylamine and its isobutyraldehyde nitrone
• Authors of publication: Wolfgang Kliegel; Gottfried Lubkowitz; Brian O. Patrick; Steven J. Rettig; James Trotter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1034 - o1037
• a: 13.66 ± 0.001 Å
• b: 19.504 ± 0.003 Å
• c: 14.433 ± 0.002 Å
• α: 90°
• β: 106.626 ± 0.008°
• γ: 90°
• Cell volume: 3684.5 ± 0.8 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 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 significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.89
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No