Information card for entry 2234552

Structure parameters

• Common name: 4,4-Difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata- <i>s</i>-indacene
• Chemical name: 2,2-difluoro-8-(4-iodophenyl)-4,6,10,12-tetramethyl-1λ^5^,3-diaza-2λ^4^- boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium
• Formula: C19 H18 B F2 I N2
• Calculated formula: C19 H18 B F2 I N2
• SMILES: Ic1ccc(cc1)C1=c2[n](c(cc2C)C)[B](F)(F)n2c1c(cc2C)C
• Title of publication: 4,4-Difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-<i>s</i>-indacene
• Authors of publication: Sun, Yongling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1302
• a: 12.1004 ± 0.0003 Å
• b: 8.1992 ± 0.0002 Å
• c: 18.0607 ± 0.0004 Å
• α: 90°
• β: 90.577 ± 0.003°
• γ: 90°
• Cell volume: 1791.78 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0717
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes