Information card for entry 7033052

Structure parameters

• Formula: C21 H17 B F2 N2 O
• Calculated formula: C21 H17 B F2 N2 O
• SMILES: c1(c(C)cccc1C)N1c2ccccc2c2[n](c3c(cccc3)o2)[B]1(F)F
• 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: 7.9845 ± 0.0012 Å
• b: 14.683 ± 0.002 Å
• c: 15.599 ± 0.002 Å
• α: 102.511 ± 0.004°
• β: 92.422 ± 0.007°
• γ: 92.278 ± 0.005°
• Cell volume: 1781.5 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1472
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1694
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No