Information card for entry 7226491
| Formula |
C15 H10 Br N O2 S |
| Calculated formula |
C15 H10 Br N O2 S |
| SMILES |
BrC1=C(NCc2sccc2)C(=O)c2ccccc2C1=O |
| Title of publication |
Bromine substituted aminonaphthoquinones: Synthesis, Characterization, DFT and metal ion binding studies† |
| Authors of publication |
Salunke-Gawali, Sunita; Agarwal, Gunjan; Lande, Deepali N.; Chakravarty, Debamitra; Gejji, Shridhar P.; Patil, Amit Shrinivas; Gosavi, Prajkta |
| Journal of publication |
RSC Adv. |
| Year of publication |
2016 |
| a |
7.3322 ± 0.0002 Å |
| b |
7.7451 ± 0.0002 Å |
| c |
12.5621 ± 0.0003 Å |
| α |
91.438 ± 0.0006° |
| β |
90.042 ± 0.0007° |
| γ |
96.986 ± 0.0007° |
| Cell volume |
707.86 ± 0.03 Å3 |
| Cell temperature |
296 ± 2 K |
| Ambient diffraction temperature |
296 ± 2 K |
| Number of distinct elements |
6 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.1027 |
| Residual factor for significantly intense reflections |
0.0592 |
| Weighted residual factors for significantly intense reflections |
0.0907 |
| Weighted residual factors for all reflections included in the refinement |
0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement |
2.305 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7226491.html
