Information card for entry 7056619

Structure parameters

• Chemical name: 2,2-difluoro-4,6-bis(2-pyridyl)-1,3-dihydro-1,3,5,2-triazaborinine
• Formula: C12 H10 B F2 N5
• Calculated formula: C12 H10 B F2 N5
• SMILES: F[B]1(F)NC(=NC(=[NH]1)c1ncccc1)c1ncccc1
• 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: 7.7785 ± 0.0003 Å
• b: 8.8782 ± 0.0003 Å
• c: 9.621 ± 0.0004 Å
• α: 91.401 ± 0.002°
• β: 102.708 ± 0.002°
• γ: 109.795 ± 0.002°
• Cell volume: 606.29 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No