Information card for entry 1513644

Structure parameters

• Formula: C14 H14 B F5 N2
• Calculated formula: C14 H14 B F5 N2
• SMILES: [B]1(F)(F)[n]2c(C)cc(C)c2=C(C(F)(F)F)c2n1c(cc2C)C
• Title of publication: Aggregation-induced emission enhancement of a meso-trifluoromethyl BODIPY via J-aggregation
• Authors of publication: Choi, Sohee; Bouffard, Jean; Kim, Youngmi
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 751
• a: 6.4922 ± 0.0013 Å
• b: 12.393 ± 0.002 Å
• c: 17.163 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1757
• Residual factor for significantly intense reflections: 0.108
• Weighted residual factors for significantly intense reflections: 0.2822
• Weighted residual factors for all reflections included in the refinement: 0.334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No