Information card for entry 7038526

Structure parameters

• Formula: C19 H15 B F2 N2 O2
• Calculated formula: C19 H15 B F2 N2 O2
• SMILES: [n]12c(C(=C(O[B]2(F)F)c2ccccc2)c2ccccc2)cc(OC)nc1
• Title of publication: New AIE-active pyrimidine-based boronfluoride complexes with high solid-state emission and reversible mechanochromism luminescence behavior.
• Authors of publication: Qi, Fen; Lin, Jianjian; Wang, Xiaoqing; Cui, Peng; Yan, Hui; Gong, Shuwen; Ma, Chunlin; Liu, Zhipeng; Huang, Wei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7278 - 7284
• a: 9.9518 ± 0.0008 Å
• b: 17.5792 ± 0.0015 Å
• c: 10.0373 ± 0.0009 Å
• α: 90°
• β: 107.906 ± 0.002°
• γ: 90°
• Cell volume: 1670.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No