Information card for entry 4035875

Structure parameters

• Formula: C18 H12 B2 F4 N4 S2
• Calculated formula: C18 H12 B2 F4 N4 S2
• SMILES: [B]1(F)(F)n2c(c3cccs3)ccc2C=[N]2[N]1=Cc1ccc(c3cccs3)n1[B]2(F)F
• Title of publication: Polybrominated BOPHY Dyes: Synthesis, Reactivity, and Properties.
• Authors of publication: Lv, Xiaokang; Li, Tingting; Wu, Qinghua; Yu, Changjiang; Jiao, Lijuan; Hao, Erhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1134 - 1145
• a: 7.0907 ± 0.001 Å
• b: 16.573 ± 0.002 Å
• c: 8.3518 ± 0.0012 Å
• α: 90°
• β: 111.312 ± 0.002°
• γ: 90°
• Cell volume: 914.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No