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Information card for entry 1549054
Preview
| Coordinates | 1549054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 N3 O S |
|---|---|
| Calculated formula | C18 H19 N3 O S |
| SMILES | [NH3+]CCc1c[nH]c2c1cc(cc2)OCc1ccccc1.N#C[S-] |
| Title of publication | A high throughput screening method for the nano-crystallization of salts of organic cations. |
| Authors of publication | Nievergelt, Philipp P.; Babor, Martin; Čejka, Jan; Spingler, Bernhard |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 15 |
| Pages of publication | 3716 - 3722 |
| a | 19.8981 ± 0.0007 Å |
| b | 8.0213 ± 0.0002 Å |
| c | 10.8806 ± 0.0003 Å |
| α | 90° |
| β | 100.435 ± 0.003° |
| γ | 90° |
| Cell volume | 1707.92 ± 0.09 Å3 |
| Cell temperature | 160 K |
| Ambient diffraction temperature | 160 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 | 0.0401 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for all reflections | 0.0873 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228818 (current) | 2019-11-17 | cif/ Updating files of 1549042, 1549043, 1549044, 1549045, 1549046, 1549047, 1549048, 1549049, 1549050, 1549051, 1549052, 1549053, 1549054, 1549055, 1549056, 1549057, 1549058, 1549059, 1549060, 1549061, 1549062, 1549063 Original log message: Adding full bibliography for 1549042--1549063.cif. |
1549054.cif |
| 206914 | 2018-03-13 | cif/ Adding structures of 1549042, 1549043, 1549044, 1549045, 1549046, 1549047, 1549048, 1549049, 1549050, 1549051, 1549052, 1549053, 1549054, 1549055, 1549056, 1549057, 1549058, 1549059, 1549060, 1549061, 1549062, 1549063 via cif-deposit CGI script. |
1549054.cif |
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Users of the data should acknowledge the original authors of the
structural data.