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Information card for entry 1549063
Preview
| Coordinates | 1549063.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H23 Cl I N5 O |
|---|---|
| Calculated formula | C19 H23 Cl I N5 O |
| SMILES | c1(=O)n(CCC[NH+]2CCN(CC2)c2cc(ccc2)Cl)nc2ccccn12.[I-] |
| 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 | 12.9279 ± 0.0002 Å |
| b | 12.5457 ± 0.00015 Å |
| c | 13.139 ± 0.00015 Å |
| α | 90° |
| β | 109.843 ± 0.0012° |
| γ | 90° |
| Cell volume | 2004.48 ± 0.05 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1549063.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. |
1549063.cif |
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Users of the data should acknowledge the original authors of the
structural data.