Information card for entry 4038756

Structure parameters

• Formula: C22 H12 N2 S
• Calculated formula: C22 H12 N2 S
• Title of publication: Deciphering the Dynamics of Organic Nanoaggregates with AIEE Effect and Excited States: Lipophilic Benzothiadiazole Derivatives as Selective Cell Imaging Probes.
• Authors of publication: Sodre, Elaine R.; Guido, Bruna C.; de Souza, Paulo E. N.; Machado, Daniel F. S.; Carvalho-Silva, Valter H; Chaker, Juliano A.; Gatto, Claudia C.; Correa, Jose R.; Fernandes, Talita de A; Neto, Brenno A. D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12614 - 12634
• a: 12.0548 ± 0.0017 Å
• b: 10.6734 ± 0.0015 Å
• c: 13.4266 ± 0.0019 Å
• α: 90°
• β: 97.826 ± 0.003°
• γ: 90°
• Cell volume: 1711.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No