Information card for entry 7033533

Structure parameters

• Common name: pyrimidine_mono_CN_BPh2
• Formula: C25 H17 B Cl N3 O
• Calculated formula: C25 H17 B Cl N3 O
• SMILES: C1(=Cc2cc(nc[n]2[B](O1)(c1ccccc1)c1ccccc1)Cl)c1ccc(cc1)C#N
• 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: 10.425 ± 0.004 Å
• b: 21.35 ± 0.006 Å
• c: 10.573 ± 0.003 Å
• α: 90°
• β: 117.211 ± 0.008°
• γ: 90°
• Cell volume: 2092.8 ± 1.2 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No