Information card for entry 1542967

Structure parameters

• Chemical name: 4-(8-(2-chlorophenyl)-6-isopropylthiazolo[5,4-b]thieno[3,2-e]pyridin-2-yl)-3-hydroxybenzonitrile
• Formula: C24 H16 Cl N3 O S2
• Calculated formula: C24 H16 Cl N3 O S2
• SMILES: Clc1c(c2c3nc(sc3nc3sc(cc23)C(C)C)c2c(O)cc(C#N)cc2)cccc1
• Title of publication: An arch-bridge-type fluorophore for bridging the gap between aggregation-caused quenching (ACQ) and aggregation-induced emission (AIE)
• Authors of publication: Huang, Manna; Yu, Ruina; Xu, Ke; Ye, Shuxian; Kuang, Shi; Zhu, Xinhai; Wan, Yiqian
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4485
• a: 14.1636 ± 0.0004 Å
• b: 7.6109 ± 0.0002 Å
• c: 20.6614 ± 0.0005 Å
• α: 90°
• β: 103.485 ± 0.003°
• γ: 90°
• Cell volume: 2165.85 ± 0.1 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: 0.0536
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No