Information card for entry 4031852

Structure parameters

• Formula: C28 H21 N2 O S2
• Calculated formula: C28 H20 N2 O S2
• SMILES: CS(c1ccccc1C1C=N/C(C=1)=C(/c1ccccc1)c1cc2c([nH]1)sc1c2cccc1)=O
• 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: 11.015 ± 0.01 Å
• b: 19.543 ± 0.017 Å
• c: 11.98 ± 0.01 Å
• α: 90°
• β: 116.043 ± 0.01°
• γ: 90°
• Cell volume: 2317 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.183
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No