Information card for entry 7033056

Structure parameters

• Formula: C19 H11 B Br2 F2 N2 O
• Calculated formula: C19 H11 B Br2 F2 N2 O
• SMILES: c12ccccc1oc1c3ccccc3N(c3c(cccc3Br)Br)[B](F)(F)[n]21
• Title of publication: Synthesis, structures and electrochemical and photophysical properties of anilido-benzoxazole boron difluoride (ABB) complexes.
• Authors of publication: Meesala, Yedukondalu; Kavala, Veerababurao; Chang, Hao-Ching; Kuo, Ting-Shen; Yao, Ching-Fa; Lee, Way-Zen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1120 - 1129
• a: 12.05 ± 0.003 Å
• b: 9.965 ± 0.003 Å
• c: 15.29 ± 0.004 Å
• α: 90°
• β: 100.226 ± 0.005°
• γ: 90°
• Cell volume: 1806.8 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1115
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No