Information card for entry 7043573

Structure parameters

• Formula: C13 H12 B F2 N5
• Calculated formula: C13 H12 B F2 N5
• SMILES: c12[n]([B](F)(F)n3c(cccc3)=C2C#N)cnc(N(C)C)c1
• Title of publication: Optical Properties and Mechanofluorochromism of New BODIPY Dyes Based on Pyridine-Pyrimidine-Hybrid Structure
• Authors of publication: Liu, Zhipeng; Liu, Yi; Duan, Jicheng; Qi, Fen; Tian, Dan; Wang, Xiaoqing; Huang, Wei
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 7.205 ± 0.0006 Å
• b: 18.0229 ± 0.0015 Å
• c: 11.3751 ± 0.0009 Å
• α: 90°
• β: 118.152 ± 0.003°
• γ: 90°
• Cell volume: 1302.37 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No