Information card for entry 7040710

Structure parameters

• Formula: C14 H9 B F2 N4 O S
• Calculated formula: C14 H9 B F2 N4 O S
• SMILES: S1C2N(c3c1cccc3)[B](F)(F)[n]1c(cc(OC)nc1)C=2C#N
• Title of publication: Benzothiazole-pyrimidine-based BODIPY analogues: promising luminophores with fluorescence sensing and imaging ability and asymmetrization-induced solid-state emission.
• Authors of publication: Wang, Xiaoqing; Liu, Qingsong; Qi, Fen; Li, Lin; Yu, Hai-Dong; Liu, Zhipeng; Huang, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17274 - 17280
• a: 4.7955 ± 0.0005 Å
• b: 9.1763 ± 0.0013 Å
• c: 16.901 ± 0.0017 Å
• α: 100.887 ± 0.01°
• β: 93.936 ± 0.009°
• γ: 103.046 ± 0.011°
• Cell volume: 706.66 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.687
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No