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Information card for entry 1549053
Preview
| Coordinates | 1549053.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H48.7 N4 O11.35 |
|---|---|
| Calculated formula | C38 H48 N4 O11.348 |
| SMILES | O(c1cc2c([nH]cc2CC[NH3+])cc1)Cc1ccccc1.O[C@H]([C@@H](O)C(=O)[O-])C(=O)[O-].O(c1cc2c([nH]cc2CC[NH3+])cc1)Cc1ccccc1.O.O.O.O |
| 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 | 8.81 ± 0.0001 Å |
| b | 9.7133 ± 0.0002 Å |
| c | 21.7147 ± 0.0004 Å |
| α | 90° |
| β | 100.169 ± 0.0016° |
| γ | 90° |
| Cell volume | 1829.03 ± 0.06 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1549053.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. |
1549053.cif |
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Users of the data should acknowledge the original authors of the
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