Information card for entry 7120041

Structure parameters

• Chemical name: BODIPY
• Formula: C25 H37 B F2 N2 Si
• Calculated formula: C25 H37 B F2 N2 Si
• SMILES: B1(F)(F)[n]2c(cc(c2=C(c2c(c(c(C)n12)C#C[Si](C)(C)C)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: 12.2544 ± 0.0013 Å
• b: 14.7011 ± 0.0016 Å
• c: 15.7192 ± 0.0017 Å
• α: 72.214 ± 0.002°
• β: 87.95 ± 0.002°
• γ: 87.46 ± 0.002°
• Cell volume: 2693.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1884
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.3155
• Weighted residual factors for all reflections included in the refinement: 0.4048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No