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Information card for entry 1544254
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| Coordinates | 1544254.cif |
|---|---|
| Structure factors | 1544254.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diisopropylammonium 4-aminobenzenesulfonate |
|---|---|
| Formula | C12 H22 N2 O3 S |
| Calculated formula | C12 H22 N2 O3 S |
| SMILES | c1(ccc(cc1)N)S(=O)(=O)[O-].C(C)(C)[NH2+]C(C)C |
| Title of publication | Diisopropylammonium 4-aminobenzenesulfonate |
| Authors of publication | Sarr, Bougar; Diop, Cheikh Abdoul Khadir; Diop, Libasse; Blanchard, Florent; Michaud, Francois |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161545 |
| a | 8.1712 ± 0.0004 Å |
| b | 20.1515 ± 0.0009 Å |
| c | 9.136 ± 0.0004 Å |
| α | 90° |
| β | 105.806 ± 0.005° |
| γ | 90° |
| Cell volume | 1447.47 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0649 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187212 (current) | 2016-10-08 | cif/ hkl/ Adding structures of 1544254 via cif-deposit CGI script. |
1544254.cif 1544254.hkl |
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Users of the data should acknowledge the original authors of the
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