Information card for entry 7038525

Structure parameters

• Formula: C18 H12 B Cl F2 N2 O
• Calculated formula: C18 H12 B Cl F2 N2 O
• SMILES: Clc1cc2C(=C(c3ccccc3)O[B]([n]2cn1)(F)F)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: 9.756 ± 0.0008 Å
• b: 17.9551 ± 0.0013 Å
• c: 11.6909 ± 0.0009 Å
• α: 90°
• β: 125.72 ± 0.003°
• γ: 90°
• Cell volume: 1662.6 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No