Information card for entry 4038755

Structure parameters

• Formula: C14 H7 Br N2 S
• Calculated formula: C14 H7 Br 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: 13.453 ± 0.003 Å
• b: 4.8445 ± 0.0013 Å
• c: 19.075 ± 0.005 Å
• α: 90°
• β: 99.076 ± 0.005°
• γ: 90°
• Cell volume: 1227.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No