Information card for entry 1553415

Structure parameters

• Formula: C40 H26 N2 O2 S2
• Calculated formula: C40 H26 N2 O2 S2
• SMILES: s1c(nc2c1cccc2)c1cc(C(=C(c2ccccc2)c2ccccc2)c2ccc(O)c(c3sc4c(n3)cccc4)c2)ccc1O
• Title of publication: Benzothiazoles-substituted tetraphenylethylenes: synthesis, structure, aggregation-induced emission and biological studies
• Authors of publication: Keshav, Karunesh; Kumawat, Mukesh Kumar; Srivastava, Rohit; Ravikanth, M.
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1207
• a: 10.495 ± 0.004 Å
• b: 11.772 ± 0.004 Å
• c: 13.789 ± 0.006 Å
• α: 81.56 ± 0.02°
• β: 71.751 ± 0.016°
• γ: 72.938 ± 0.017°
• Cell volume: 1543.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No