Information card for entry 7040713

Structure parameters

• Formula: C15 H12 B F2 N5 O0 S
• Calculated formula: C15 H12 B F2 N5 S
• SMILES: [B]1(F)(F)N2c3c(SC2=C(C#N)c2[n]1c(ncc2)N(C)C)cccc3
• 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: 9.1073 ± 0.0008 Å
• b: 22.539 ± 0.002 Å
• c: 7.3835 ± 0.0005 Å
• α: 90°
• β: 97.26 ± 0.002°
• γ: 90°
• Cell volume: 1503.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.1445
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2745
• Weighted residual factors for all reflections included in the refinement: 0.3028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No