Information card for entry 1544299

Structure parameters

• Formula: C39 H28 N2 S
• Calculated formula: C39 H28 N2 S
• SMILES: s1nc2c(ccc(c3ccc(cc3)C(=C(c3ccccc3)c3ccccc3)c3ccccc3)c2n1)c1ccc(cc1)C
• 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: 5.9323 ± 0.0003 Å
• b: 9.0092 ± 0.0005 Å
• c: 28.6842 ± 0.0016 Å
• α: 91.068 ± 0.004°
• β: 90.99 ± 0.004°
• γ: 101.891 ± 0.004°
• Cell volume: 1499.53 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0967
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No