Information card for entry 2231471

Structure parameters

• Common name: 10062a
• Chemical name: (<i>S</i>)-(-)-1-Phenylethanaminium 4-(4,4-difluoro-1,3,5,7-tetramethyl-3a,4a-diaza-4-borata-<i>s</i>-indacen- 8-yl)benzoate
• Formula: C28 H30 B F2 N3 O2
• Calculated formula: C28 H30 B F2 N3 O2
• Title of publication: (<i>S</i>)-({-})-1-Phenylethanaminium 4-(4,4-difluoro-1,3,5,7-tetramethyl-3a,4a-diaza-4-borata-<i>s</i>-indacen-8-yl)benzoate
• Authors of publication: Hinkle, Lindsay M.; Chitta, Raghu; Mann, Kent R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2265 - o2266
• a: 12.492 ± 0.005 Å
• b: 6.629 ± 0.004 Å
• c: 16.042 ± 0.007 Å
• α: 90°
• β: 96.74 ± 0.03°
• γ: 90°
• Cell volume: 1319.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1303
• 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