Information card for entry 7120045

Structure parameters

• Chemical name: BODIPY
• Formula: C20 H27 B F2 I2 N2
• Calculated formula: C20 H27 B F2 I2 N2
• SMILES: [B]1(F)(F)[n]2c(c(c(c2=C(c2c(c(c(C)n12)I)C)CCCCCCC)C)I)C
• Title of publication: One-pot synthesis and properties of well-defined butadiynylene-BODIPY oligomers
• Authors of publication: Zhang, Wenxing; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Wang, Hua; Hao, Erhong; Jiao, Lijuan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.4609 ± 0.0009 Å
• b: 16.0863 ± 0.0017 Å
• c: 32.951 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4484.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No