Information card for entry 7040709

Structure parameters

• Formula: C13 H6 B Cl F2 N4 O0 S
• Calculated formula: C13 H6 B Cl F2 N4 S
• SMILES: Clc1nc[n]2c(C(=C3Sc4c(N3[B]2(F)F)cccc4)C#N)c1
• 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: 9.628 ± 0.009 Å
• b: 11.936 ± 0.012 Å
• c: 12.293 ± 0.012 Å
• α: 100.08 ± 0.012°
• β: 93.49 ± 0.012°
• γ: 103.522 ± 0.013°
• Cell volume: 1345 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.2816
• Weighted residual factors for all reflections included in the refinement: 0.3009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No