Information card for entry 1558311

Structure parameters

• Common name: JL376-22DEH_200K
• Formula: C31 H25 B F2 N2
• Calculated formula: C31 H25 B F2 N2
• SMILES: F[B]1(F)[n]2c(=C(c3n1ccc3)c1c(cc(cc1C)C)C)cc1c2c(cc2c1c1c(cccc1)cc2)C
• 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: 16.0345 ± 0.0007 Å
• b: 8.5128 ± 0.0004 Å
• c: 17.8694 ± 0.0007 Å
• α: 90°
• β: 93.426 ± 0.002°
• γ: 90°
• Cell volume: 2434.79 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No