Information card for entry 4028429

Structure parameters

• Formula: C12 H8 B Cl F2 N2 O
• Calculated formula: C12 H8 B Cl F2 N2 O
• SMILES: [B]1(OC(=Cc2[n]1cnc(c2)Cl)c1ccccc1)(F)F
• Title of publication: Synthesis and Fluorescence Properties of Pyrimidine Mono- and Bisboron Complexes
• Authors of publication: Yasuhiro Kubota; Yousuke Ozaki; Kazumasa Funabiki; Masaki Matsui
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7058 - 7067
• a: 7.409 ± 0.002 Å
• b: 9.477 ± 0.002 Å
• c: 16.798 ± 0.004 Å
• α: 90°
• β: 93.504 ± 0.015°
• γ: 90°
• Cell volume: 1177.3 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No