Information card for entry 1558310

Structure parameters

• Common name: JL376-21DEHIDRO
• Formula: C31 H25 B F2 N2
• Calculated formula: C31 H25 B F2 N2
• SMILES: [B]1(F)(F)[n]2cccc2=C(c2cc(cn12)c1c2ccccc2ccc1C#CC)c1c(cc(cc1C)C)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: 7.916 ± 0.0014 Å
• b: 10.089 ± 0.002 Å
• c: 15.968 ± 0.003 Å
• α: 79.032 ± 0.011°
• β: 88.721 ± 0.01°
• γ: 85.253 ± 0.01°
• Cell volume: 1247.7 ± 0.4 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: 0.0602
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1632
• 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