Information card for entry 7116373

Structure parameters

• Chemical name: 4,4-diethyl-3-phenyl-4JH-benzo[e][1,2,4]triazolo[3,4-c]81,4,2]oxaza-borinin-3-ium-4-uide
• Formula: C18 H21 B N3 O1.5
• Calculated formula: C18 H21 B N3 O1.5
• SMILES: O1[B](=C2N(N=CN2c2ccccc12)c1ccccc1)(CC)CC.O
• Title of publication: Mesomericbetaine - N-heterocyclic carbene interconversions of 1,2,4-triazolium-phenolates. Sulfur, selenium, and borane adduct formation
• Authors of publication: Ming Liu; Martin Nieger; Andreas Schmidt
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 477
• a: 9.0122 ± 0.0004 Å
• b: 11.123 ± 0.0005 Å
• c: 17.8748 ± 0.0009 Å
• α: 72.078 ± 0.004°
• β: 87.907 ± 0.004°
• γ: 79.532 ± 0.004°
• Cell volume: 1676.14 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0621
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No