Information card for entry 7154332

Structure parameters

• Formula: C33 H14 B F19 N2
• Calculated formula: C33 H14 B F19 N2
• SMILES: C(c1cc(C(F)(F)F)cc(c2cc(c3C(=c4c(cc(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[n]4[B](F)(F)n23)C)c2c(c(c(c(c2F)F)F)F)F)C)c1)(F)(F)F
• Title of publication: Gold-catalyzed allene cycloisomerization for pyrrole synthesis: towards highly fluorinated BODIPY dyes.
• Authors of publication: Lempke, Linda; Fischer, Tobias; Bell, Jérémy; Kraus, Werner; Rurack, Knut; Krause, Norbert
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3787 - 3791
• a: 10.9506 ± 0.0005 Å
• b: 19.9674 ± 0.0009 Å
• c: 15.2675 ± 0.0009 Å
• α: 90°
• β: 110.711 ± 0.002°
• γ: 90°
• Cell volume: 3122.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0719
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No