Information card for entry 7120042

Structure parameters

• Chemical name: BODIPY dimer
• Formula: C44 H56 B2 F4 N4
• Calculated formula: C44 H56 B2 F4 N4
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(c2c(C)c(c(n12)C)C#CC#Cc1c(c2C(=c3c(cc([n]3[B](F)(F)n2c1C)C)C)CCCCCCC)C)CCCCCCC)C)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: 23.268 ± 0.015 Å
• b: 6.995 ± 0.004 Å
• c: 30.146 ± 0.016 Å
• α: 90°
• β: 121.65 ± 0.019°
• γ: 90°
• Cell volume: 4177 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2468
• Residual factor for significantly intense reflections: 0.1371
• Weighted residual factors for significantly intense reflections: 0.3366
• Weighted residual factors for all reflections included in the refinement: 0.3968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No