Information card for entry 1558308

Structure parameters

• Common name: JL376-11
• Formula: C36 H29 B F2 N2
• Calculated formula: C36 H29 B F2 N2
• SMILES: [B]1(F)(F)[n]2c(ccc2=C(c2ccc(c3ccccc3C#CC)n12)c1c(cc(cc1C)C)C)c1ccccc1C#CC
• 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: 10.1937 ± 0.0006 Å
• b: 11.001 ± 0.0006 Å
• c: 14.28 ± 0.0007 Å
• α: 105.446 ± 0.003°
• β: 103.611 ± 0.003°
• γ: 94.765 ± 0.003°
• Cell volume: 1481.92 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1582
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No