Information card for entry 1558313

Structure parameters

• Common name: JL376-17_250K
• Formula: C36 H29 B F2 N2
• Calculated formula: C36 H29 B F2 N2
• SMILES: F[B]1(F)[n]2c3c4c(cccc4)cc(c3cc2=C(c2c(cc(cc2C)C)C)c2n1c1c(c(cc3c1cccc3)C)c2)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: 17.6517 ± 0.0004 Å
• b: 17.6517 ± 0.0004 Å
• c: 36.5175 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11378.2 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No