Information card for entry 4515345

Structure parameters

• Formula: C67 H55 B N4
• Calculated formula: C67 H55 B N4
• SMILES: [B]1([n]2c(c(c(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2C)C)=C(c2n1c(c(c2C)c1ccc(N(c2ccccc2)c2ccccc2)cc1)C)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 18.7316 ± 0.0012 Å
• b: 13.9317 ± 0.0009 Å
• c: 24.149 ± 0.002 Å
• α: 90°
• β: 125.672 ± 0.005°
• γ: 90°
• Cell volume: 5119.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1618
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2198
• Weighted residual factors for all reflections included in the refinement: 0.2889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No