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Information card for entry 4031949
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4031949.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H7 N5 S2 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4031949.html
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Users of the data should acknowledge the original authors of the
structural data.