Information card for entry 7043574

Structure parameters

• Formula: C11 H6 B Cl F2 N4
• Calculated formula: C11 H6 B Cl F2 N4
• SMILES: Clc1nc[n]2c(c1)C(=c1n(cccc1)[B]2(F)F)C#N
• 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: 10.4083 ± 0.0009 Å
• b: 5.5521 ± 0.0005 Å
• c: 19.6438 ± 0.0017 Å
• α: 90°
• β: 93.841 ± 0.001°
• γ: 90°
• Cell volume: 1132.62 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No