Information card for entry 7033532

Structure parameters

• Common name: pyrimidine_mono_CF3_BPh2
• Formula: C25 H17 B Cl F3 N2 O
• Calculated formula: C25 H17 B Cl F3 N2 O
• SMILES: C1(=Cc2cc(nc[n]2[B](c2ccccc2)(c2ccccc2)O1)Cl)c1ccc(cc1)C(F)(F)F
• Title of publication: Strategy to enhance solid-state fluorescence and aggregation-induced emission enhancement effect in pyrimidine boron complexes.
• Authors of publication: Kubota, Yasuhiro; Kasatani, Kouhei; Takai, Hiroki; Funabiki, Kazumasa; Matsui, Masaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3326 - 3341
• a: 10.343 ± 0.003 Å
• b: 20.367 ± 0.008 Å
• c: 10.514 ± 0.002 Å
• α: 90°
• β: 92.628 ± 0.011°
• γ: 90°
• Cell volume: 2212.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No