Information card for entry 4028431

Structure parameters

• Formula: C14 H13 B Cl F2 N3 O
• Calculated formula: C14 H13 B Cl F2 N3 O
• SMILES: C1(=Cc2cc(nc[n]2[B](O1)(F)F)Cl)c1ccc(cc1)N(C)C
• 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: 6.6641 ± 0.0009 Å
• b: 9.977 ± 0.003 Å
• c: 11.0105 ± 0.0019 Å
• α: 88.7 ± 0.03°
• β: 78.29 ± 0.02°
• γ: 89.33 ± 0.02°
• Cell volume: 716.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No