Information card for entry 2238001

Structure parameters

• Chemical name: 12-Dimethylamino-2,2-difluoro-8-phenyl-1λ^5^,3-diaza-2λ^4^-boratricyclo[7.3.0.0^3,7^]dodeca-1(12),4,6,8,10-pentaen-1-ylium
• Formula: C17 H16 B F2 N3
• Calculated formula: C17 H16 B F2 N3
• SMILES: F[B]1(F)[n]2cccc2=C(c2ccccc2)c2n1c(N(C)C)cc2
• Title of publication: 12-Dimethylamino-2,2-difluoro-8-phenyl-1λ^5^,3-diaza-2λ^4^-boratricyclo[7.3.0.0^3,7^]dodeca-1(12),4,6,8,10-pentaen-1-ylium
• Authors of publication: Wang, Zhao-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o781
• a: 7.8033 ± 0.0006 Å
• b: 25.524 ± 0.002 Å
• c: 9.9776 ± 0.0005 Å
• α: 90°
• β: 128.671 ± 0.004°
• γ: 90°
• Cell volume: 1551.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes