Information card for entry 4035873

Structure parameters

• Formula: C24 H27 B2 Br2 F4 N6
• Calculated formula: C24 H27 B2 Br2 F4 N6
• SMILES: [B]1(F)(F)n2c(c(Br)cc2C=[N]2[B](F)(F)n3c(C=[N]12)cc(Br)c3N(CC)CC)Nc1ccc(cc1)C(C)(C)C
• 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: 17.745 ± 0.003 Å
• b: 8.6108 ± 0.0016 Å
• c: 19.469 ± 0.004 Å
• α: 90°
• β: 110.002 ± 0.002°
• γ: 90°
• Cell volume: 2795.4 ± 0.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0419
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No