Information card for entry 2241899

Structure parameters

• Chemical name: 9-(Dibromomethyl)-1,1-difluoro-3,7-dimethyl-1<i>H</i>-[1,3,5,2]oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridin-11-ium-1-uide
• Formula: C12 H10 B Br2 F2 N3 O
• Calculated formula: C12 H10 B Br2 F2 N3 O
• SMILES: [B]1(F)(F)[n]2c3nc(C(Br)Br)cc(c3ccc2N=C(C)O1)C
• Title of publication: Crystal structure of 9-(dibromomethyl)-1,1-difluoro-3,7-dimethyl-1<i>H</i>-[1,3,5,2]oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridin-11-ium-1-uide
• Authors of publication: Wang, Bang Zhong; Zhou, Jun Ping; Zhou, Yong; Luo, Jian Song; Chi, Shao Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1642 - 1644
• a: 17.161 ± 0.003 Å
• b: 7.2169 ± 0.0014 Å
• c: 11.678 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1446.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes