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Information card for entry 7220556
Preview
| Coordinates | 7220556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H33 Cl N2 O5 |
|---|---|
| Calculated formula | C26 H33 Cl N2 O5 |
| SMILES | [Cl-].O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1C[C@H]2[N+]3([C@H](CC2)C1)CCCC3.O=N(=O)C |
| Title of publication | Systematic solvate screening of trospium chloride: discovering hydrates of a long-established pharmaceutical |
| Authors of publication | Sládková, V.; Skalická, T.; Skořepová, E.; Čejka, J.; Eigner, V.; Kratochvíl, B. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 25 |
| Pages of publication | 4712 |
| a | 9.9289 ± 0.0003 Å |
| b | 9.429 ± 0.0003 Å |
| c | 26.8357 ± 0.001 Å |
| α | 90° |
| β | 97.556 ± 0.003° |
| γ | 90° |
| Cell volume | 2490.53 ± 0.14 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1368 |
| Goodness-of-fit parameter for significantly intense reflections | 1.93 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.82 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7220556.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220556.cif |
| 143392 | 2015-07-10 | cif/ Updating files of 7220553, 7220554, 7220555, 7220556, 7220557, 7220558, 7220559 Original log message: Adding full bibliography for 7220553--7220559.cif. |
7220556.cif |
| 137331 | 2015-05-26 | cif/ Adding structures of 7220553, 7220554, 7220555, 7220556, 7220557, 7220558, 7220559 via cif-deposit CGI script. |
7220556.cif |
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Users of the data should acknowledge the original authors of the
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