Information card for entry 2239416

Structure parameters

• Chemical name: 3-Methyl-4,5-dihydrooxazolium tetraphenylborate
• Formula: C28 H28 B N O
• Calculated formula: C28 H28 B N O
• SMILES: O1C=[N+](C)CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: 3-Methyl-4,5-dihydrooxazolium tetraphenylborate
• Authors of publication: Tiritiris, Ioannis; Saur, Stefan; Kantlehner, Willi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o325
• a: 11.5335 ± 0.0005 Å
• b: 12.7336 ± 0.0005 Å
• c: 15.4615 ± 0.0006 Å
• α: 90°
• β: 97.209 ± 0.002°
• γ: 90°
• Cell volume: 2252.77 ± 0.16 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: 0.074
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes