Information card for entry 4028430

Structure parameters

• Formula: C13 H7 B Cl F5 N2 O
• Calculated formula: C13 H7 B Cl F5 N2 O
• SMILES: [B]1(OC(=Cc2[n]1cnc(c2)Cl)c1ccc(cc1)C(F)(F)F)(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: 8.092 ± 0.003 Å
• b: 18.482 ± 0.005 Å
• c: 10.059 ± 0.004 Å
• α: 90°
• β: 109.344 ± 0.015°
• γ: 90°
• Cell volume: 1419.5 ± 0.9 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: 0.0779
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No