Information card for entry 1544298

Structure parameters

• Formula: C38 H26 N2 S
• Calculated formula: C38 H26 N2 S
• SMILES: s1nc2c(n1)c(ccc2c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccccc1
• Title of publication: Multi-Stimuli Responsive Donor‒Acceptor Tetraphenylethylene Substituted Benzothiadiazoles
• Authors of publication: Jadhav, Thaksen; Dhokale, Bhausaheb; Patil, Yuvraj; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 42
• Pages of publication: 24030
• a: 17.9549 ± 0.0011 Å
• b: 5.7818 ± 0.0003 Å
• c: 55.027 ± 0.003 Å
• α: 90°
• β: 91.498 ± 0.005°
• γ: 90°
• Cell volume: 5710.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No