Information card for entry 1546088

Structure parameters

• Formula: C53 H43 B Cl3 F2 N3 O8
• Calculated formula: C53 H43 B Cl3 F2 N3 O8
• SMILES: [B]1(F)(F)[n]2c3c(c(c2=Nc2c(c4c(c5ccc(cc5c5c(cc(cc45)OC)OC)OC)n12)c1ccc(cc1)OC)c1ccc(cc1)OC)c1cc(cc(c1c1cc(ccc31)OC)OC)OC.C(Cl)(Cl)Cl
• Title of publication: Synthesis, Properties, and Semiconducting Characteristics of BF2 Complexes of β,β-Bisphenanthrene-Fused Azadipyrromethenes.
• Authors of publication: Sheng, Wanle; Zheng, Yu-Qing; Wu, Qinghua; Wu, Yayang; Yu, Changjiang; Jiao, Lijuan; Hao, Erhong; Wang, Jie-Yu; Pei, Jian
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2893 - 2896
• a: 8.332 ± 0.002 Å
• b: 16.762 ± 0.004 Å
• c: 18.465 ± 0.005 Å
• α: 114.14 ± 0.003°
• β: 92.762 ± 0.003°
• γ: 92.985 ± 0.003°
• Cell volume: 2343.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No