Information card for entry 7055596

Structure parameters

• Formula: C66 H66 B F2 N3 O2 S2
• Calculated formula: C66 H66 B F2 N3 O2 S2
• SMILES: [B]1(F)(F)[n]2c3c(c(c4ccc(cc4)C(C)(C)C)sc3c(c2=Nc2c(c3c(c(c(c4ccc(cc4)C(C)(C)C)s3)c3ccc(cc3)OC)n12)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC
• Title of publication: Synthesis, structure and properties of thiophene-fused BODIPYs and azaBODIPYs as near-infrared agents
• Authors of publication: Wang, Jun; Li, Jin; Chen, Na; Wu, Yayang; Hao, Erhong; Wei, Yun; Mu, Xiaolong; Jiao, Lijuan
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5966
• a: 9.3672 ± 0.0008 Å
• b: 20.6388 ± 0.0018 Å
• c: 29.622 ± 0.003 Å
• α: 90°
• β: 94.688 ± 0.001°
• γ: 90°
• Cell volume: 5707.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1818
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2565
• Weighted residual factors for all reflections included in the refinement: 0.3253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No