Information card for entry 1516436

Structure parameters

• Formula: C27 H20 B F2 N3
• Calculated formula: C27 H20 B F2 N3
• SMILES: F[B]1(F)[n]2c(ccc2)=C(c2n1ccc2)c1ccc(cc1)N(c1ccccc1)c1ccccc1
• Title of publication: Twisted Intramolecular Charge Transfer and Aggregation-Induced Emission of BODIPY Derivatives
• Authors of publication: Hu, Rongrong; Lager, Erik; Aguilar-Aguilar, Angélica; Liu, Jianzhao; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Zhong, Yongchun; Wong, Kam Sing; Peña-Cabrera, Eduardo; Tang, Ben Zhong
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 36
• Pages of publication: 15845
• a: 13.1915 ± 0.0016 Å
• b: 13.6706 ± 0.0017 Å
• c: 12.3036 ± 0.0015 Å
• α: 90°
• β: 106.822 ± 0.002°
• γ: 90°
• Cell volume: 2123.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No