Information card for entry 4516877

Structure parameters

• Formula: C39 H32 B F2 N3 O4
• Calculated formula: C39 H32 B F2 N3 O4
• SMILES: [B]1(F)(F)[n]2c(cc(c2=Nc2c(c(c(c3ccc(cc3)OC)n12)/C=C/C(=O)OCC)c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• Title of publication: Synthesis, Structure, and Properties of β-Vinyl Ketone/Ester Functionalized AzaBODIPYs from FormylazaBODIPYs.
• Authors of publication: Wang, Jun; Wu, Yayang; Sheng, Wanle; Yu, Changjiang; Wei, Yun; Hao, Erhong; Jiao, Lijuan
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 2568 - 2576
• a: 10.8724 ± 0.0012 Å
• b: 12.3475 ± 0.0014 Å
• c: 13.0261 ± 0.0015 Å
• α: 106.184 ± 0.001°
• β: 98.292 ± 0.001°
• γ: 98.518 ± 0.001°
• Cell volume: 1628.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No