Information card for entry 1558306

Structure parameters

• Common name: JL376_1_250K
• Formula: C44 H33 B F2 N2
• Calculated formula: C44 H33 B F2 N2
• SMILES: [B]1(F)(F)[n]2c3c(cc2=C(c2cc4c(c(cc5ccc6ccccc6c45)C)n12)c1c(cc(cc1C)C)C)c1c(cc3C)ccc2ccccc12
• 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: 12.5426 ± 0.0005 Å
• b: 41.2031 ± 0.0015 Å
• c: 13.9741 ± 0.0005 Å
• α: 90°
• β: 115.881 ± 0.001°
• γ: 90°
• Cell volume: 6497.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No