Information card for entry 7154333

Structure parameters

• Formula: C31 H16 B F13 N2
• Calculated formula: C31 H16 B F13 N2
• SMILES: C(c1ccc(c2cc(c3C(=c4c(cc(c5ccc(C(F)(F)F)cc5)[n]4[B](F)(F)n23)C)c2c(c(c(c(c2F)F)F)F)F)C)cc1)(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: 7.3337 ± 0.0012 Å
• b: 9.9719 ± 0.0016 Å
• c: 10.128 ± 0.0016 Å
• α: 93.269 ± 0.005°
• β: 99.21 ± 0.005°
• γ: 110.524 ± 0.004°
• Cell volume: 679.57 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No