Information card for entry 7038528

Structure parameters

• Formula: C30 H22 B F2 N3 O
• Calculated formula: C30 H22 B F2 N3 O
• SMILES: [B]1(F)(F)[n]2cnc(N(c3ccccc3)c3ccccc3)cc2C(=C(O1)c1ccccc1)c1ccccc1
• 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: 5.741 ± 0.0005 Å
• b: 24.007 ± 0.002 Å
• c: 21.4981 ± 0.0019 Å
• α: 90°
• β: 105.489 ± 0.002°
• γ: 90°
• Cell volume: 2855.3 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.218
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No