Information card for entry 4023273

Structure parameters

• Formula: C14 H9 B F2 N2 O
• Calculated formula: C14 H9 B F2 N2 O
• SMILES: N12[B](F)([n]3ccccc3C=C1c1ccccc1C2=O)F
• Title of publication: Novel Fluorescent Fluorine-Boron Complexes: Synthesis, Crystal Structure, Photoluminescence, and Electrochemistry Properties
• Authors of publication: Ying Zhou; Yi Xiao; Dan Li; Meiyan Fu; Xuhong Qian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1571 - 1574
• a: 11.4034 ± 0.0003 Å
• b: 8.9648 ± 0.0002 Å
• c: 12.416 ± 0.0003 Å
• α: 90°
• β: 109.83 ± 0.002°
• γ: 90°
• Cell volume: 1194.01 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No