Information card for entry 1558309

Structure parameters

• Common name: JL376-5_250K
• Formula: C36 H29 B F2 N2
• Calculated formula: C36 H29 B F2 N2
• SMILES: [B]1(F)(F)[n]2c3c(cc2=C(c2cc4c(c(cc5ccccc45)C)n12)c1c(cc(cc1C)C)C)c1c(cc3C)cccc1
• Title of publication: Annulative π-extension of BODIPYs made easy via gold(i)-catalyzed cycloisomerization
• Authors of publication: Labella, Jorge; Durán-Sampedro, Gonzalo; Martínez-Díaz, M. Victoria; Torres, Tomás
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 10778 - 10785
• a: 14.395 ± 0.004 Å
• b: 14.038 ± 0.003 Å
• c: 18.526 ± 0.005 Å
• α: 90°
• β: 108.639 ± 0.011°
• γ: 90°
• Cell volume: 3547.3 ± 1.6 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• 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: 0.1716
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2819
• Weighted residual factors for all reflections included in the refinement: 0.3532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No