Information card for entry 1514328

Structure parameters

• Formula: C30 H24 B Br F2 I N2 S2
• Calculated formula: C29.997 H24.991 B Br F2 I N2 S2
• SMILES: Ic1cc2n(c1)[B](F)(F)[n]1c3c(cc1=C2c1ccc(cc1)C)c1c(sc(Br)c1)c1sc(cc31)CCCCCC
• Title of publication: α-Fused Dithienyl BODIPYs Synthesized by Oxidative Ring Closure.
• Authors of publication: Heyer, Elodie; Retailleau, Pascal; Ziessel, Raymond
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2330 - 2333
• a: 8.1859 ± 0.0003 Å
• b: 27.8367 ± 0.0007 Å
• c: 12.9701 ± 0.0009 Å
• α: 90°
• β: 92.636 ± 0.007°
• γ: 90°
• Cell volume: 2952.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No