Information card for entry 4031949

Structure parameters

• Formula: C12 H7 N5 S2
• Calculated formula: C12 H7 N5 S2
• SMILES: s1nc2c(cccc2Nc2c3c(ccc2)nsn3)n1
• Title of publication: Synthesis, Structure, Properties, and Bioimaging of a Fluorescent Nitrogen-Linked Bisbenzothiadiazole.
• Authors of publication: Mota, Alberto A. R.; Corrêa, José R; Carvalho, Pedro H. P. R.; de Sousa, Núbia M P; de Oliveira, Heibbe C. B.; Gatto, Claudia C.; da Silva Filho, Demétrio A; de Oliveira, Aline L.; Neto, Brenno A. D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 7
• Pages of publication: 2958 - 2965
• a: 11.6415 ± 0.0007 Å
• b: 14.699 ± 0.0008 Å
• c: 6.9416 ± 0.0004 Å
• α: 90°
• β: 100.918 ± 0.004°
• γ: 90°
• Cell volume: 1166.33 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No