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Information card for entry 1543180
Preview
| Coordinates | 1543180.cif |
|---|---|
| Structure factors | 1543180.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (4-Aminosulfonylphenyl)[(2-oxidonaphthalen-1-yl)imino]azanium |
|---|---|
| Formula | C16 H13 N3 O3 S |
| Calculated formula | C16 H13 N3 O3 S |
| SMILES | S(=O)(=O)(N)c1ccc(N/N=C/2C(=O)C=Cc3c2cccc3)cc1 |
| Title of publication | (4-Aminosulfonylphenyl)[(2-oxidonaphthalen-1-yl)imino]azanium |
| Authors of publication | Benosmane, A.; Rouag, D. A.; Mili, A.; Merazig, H.; Benaouida, M. A. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | x160658 |
| a | 26.289 ± 0.005 Å |
| b | 15.132 ± 0.005 Å |
| c | 7.403 ± 0.005 Å |
| α | 90° |
| β | 95.179 ± 0.005° |
| γ | 90° |
| Cell volume | 2933 ± 2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| 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 | 0.0878 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543180.cif 1543180.hkl |
| 182320 | 2016-04-28 | cif/ hkl/ Adding structures of 1543180 via cif-deposit CGI script. |
1543180.cif 1543180.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.