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Information card for entry 1549059
Preview
| Coordinates | 1549059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H46 N4 O16 Sb2 |
|---|---|
| Calculated formula | C42 H46 N4 O16 Sb2 |
| SMILES | [Sb]123OC(=O)[C@H](O1)[C@H]1O[Sb]4(OC(=O)[C@H](O4)[C@@H](O3)C(=O)O2)OC1=O.O(c1ccc2[nH]cc(CC[NH3+])c2c1)Cc1ccccc1.O.O(c1ccc2[nH]cc(CC[NH3+])c2c1)Cc1ccccc1.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 | 22.3684 ± 0.0007 Å |
| b | 8.4156 ± 0.0001 Å |
| c | 15.6852 ± 0.0004 Å |
| α | 90° |
| β | 130.585 ± 0.005° |
| γ | 90° |
| Cell volume | 2242.36 ± 0.19 Å3 |
| Cell temperature | 160 K |
| Ambient diffraction temperature | 160 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for all reflections | 0.1194 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9417 |
| Diffraction radiation wavelength | 1.5418 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. |
1549059.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. |
1549059.cif |
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Users of the data should acknowledge the original authors of the
structural data.