Information card for entry 4515344

Structure parameters

• Formula: C55 H45 B F2 N4
• Calculated formula: C55 H45 B F2 N4
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(c(c3C)c1ccc(N(c3ccccc3)c3ccccc3)cc1)C)c1ccccc1)c(c(c2C)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C
• Title of publication: Anomalous Effect of Intramolecular Charge Transfer on the Light Emitting Properties of BODIPY.
• Authors of publication: Gao, Hongcheng; Gao, Yu; Wang, Cong; Hu, Dehua; Xie, Zengqi; Liu, Linlin; Yang, Bing; Ma, Yuguang
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 14956 - 14965
• a: 13.0339 ± 0.0004 Å
• b: 13.4005 ± 0.0005 Å
• c: 13.5218 ± 0.0004 Å
• α: 94.479 ± 0.003°
• β: 116.844 ± 0.003°
• γ: 91.441 ± 0.003°
• Cell volume: 2095.94 ± 0.13 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0401
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No