Information card for entry 7056617

Structure parameters

• Chemical name: 2,2-difluoro-4,6-bis(2-pyrimidyl)-1,3-dihydro-1,3,5,2-triazaborinine
• Formula: C11 H10 B Cl2 F2 N7
• Calculated formula: C11 H10 B Cl2 F2 N7
• Title of publication: Boratriazines: inducing luminescence through boron incorporation into a terpy-type framework
• Authors of publication: Yousaf, Muhammad; Yutronkie, Nathan J.; Castañeda, Raúl; Klein, Jacob A.; Brusso, Jaclyn
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 9.7915 ± 0.0007 Å
• b: 10.7841 ± 0.0008 Å
• c: 28.665 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3026.8 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1794
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No