Information card for entry 7004248

Structure parameters

• Common name: SN49B
• Formula: C23 H26 B3 N O5
• Calculated formula: C23 H26 B3 N O5
• SMILES: c12ccccc1C[N](C)(C)[B]12OB(c2ccc(cc2)OC)OB(c2ccc(cc2)OC)O1
• Title of publication: Hetero-arylboroxines: the first rational synthesis, X-ray crystallographic and computational analysis
• Authors of publication: Iovine, Peter M.; Gyselbrecht, Charles R.; Perttu, Emily K.; Klick, Cole; Neuwelt, Alexander; Loera, Jason; DiPasquale, Antonio G.; Rheingold, Arnold L.; Kua, Jeremy
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 29
• Pages of publication: 3791 - 3794
• a: 12.8312 ± 0.0013 Å
• b: 12.0846 ± 0.0012 Å
• c: 15.7327 ± 0.0016 Å
• α: 90°
• β: 112.252 ± 0.002°
• γ: 90°
• Cell volume: 2257.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No