Information card for entry 4031851

Structure parameters

• Formula: C28 H19 B F2 N2 O S2
• Calculated formula: C28 H19 B F2 N2 O S2
• SMILES: s1c2ccccc2c2c1n1c(c2)C(c2ccccc2)=c2[n](c3sc4ccccc4c3c2)[B]1(F)F.OC
• Title of publication: Synthesis and Properties of Benzothieno[b]-Fused BODIPY Dyes.
• Authors of publication: Sun, Zuo-Bang; Guo, Man; Zhao, Cui-Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 1
• Pages of publication: 229 - 237
• a: 11.103 ± 0.007 Å
• b: 11.545 ± 0.007 Å
• c: 18.556 ± 0.012 Å
• α: 90°
• β: 98.521 ± 0.005°
• γ: 90°
• Cell volume: 2352 ± 3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No