Information card for entry 7155445

Structure parameters

• Formula: C36 H29 B F2 N2 S8
• Calculated formula: C36 H29 B F2 N2 S8
• SMILES: S(C)c1sc(cc1)c1cc2n(c1c1sc(SC)cc1)[B](F)(F)[n]1c(=C2c2ccc(C)cc2)cc(c2sc(SC)cc2)c1c1sc(SC)cc1
• Title of publication: Tetrathienyl-functionalized red- and NIR-absorbing BODIPY dyes appending various peripheral substituents.
• Authors of publication: Liu, Ping; Gao, Feng; Zhou, Lina; Chen, Yu; Chen, Zhijian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1393 - 1399
• a: 16.674 ± 0.003 Å
• b: 11.067 ± 0.002 Å
• c: 20.438 ± 0.004 Å
• α: 90°
• β: 107.38 ± 0.03°
• γ: 90°
• Cell volume: 3599.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1643
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No