Information card for entry 1543730

Structure parameters

• Chemical name: 1,1-Difluoro-3-phenyl-9-(pyridin-2-yl)-1<i>H</i>-1λ^4^,11λ^4^-1,3,5,2-oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridine
• Formula: C20 H13 B F2 N4 O
• Calculated formula: C20 H13 B F2 N4 O
• SMILES: [B]1(F)(F)[n]2c(N=C(O1)c1ccccc1)ccc1ccc(nc21)c1ncccc1
• Title of publication: 1,1-Difluoro-3-phenyl-9-(pyridin-2-yl)-1<i>H</i>-1λ^4^,11λ^4^-1,3,5,2-oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridine
• Authors of publication: Wang, Bang Zhong; Zhou, Yong; Zhou, Jun Ping; Luo, Jian Song; Chi, Shao Ming
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161129
• a: 10.144 ± 0.002 Å
• b: 16.276 ± 0.003 Å
• c: 10.491 ± 0.002 Å
• α: 90°
• β: 101.27 ± 0.03°
• γ: 90°
• Cell volume: 1698.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1218
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes