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Information card for entry 4503236
Preview
| Coordinates | 4503236.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Terbutaline sulfate monohydrate |
|---|---|
| Chemical name | bis-[1-(3,3-dihydroxyphenyl)-2-tert-butylaminoethanol] sulfate monohydrate |
| Formula | C24 H42 N2 O11 S |
| Calculated formula | C24 H42 N2 O11 S |
| SMILES | S(=O)(=O)([O-])[O-].Oc1cc(cc(O)c1)C(O)C[NH2+]C(C)(C)C.Oc1cc(cc(O)c1)C(O)C[NH2+]C(C)(C)C.O |
| Title of publication | Characterization of Polymorphs and Solvates of Terbutaline Sulfate |
| Authors of publication | Harris, Robin K.; Hodgkinson, Paul; Larsson, Tomas; Muruganantham, Amsaveni; Ymén, Ingvar; Yufit, Dmitry S.; Zorin, Vadim |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 80 |
| a | 10.1636 ± 0.0002 Å |
| b | 11.7839 ± 0.0003 Å |
| c | 13.1905 ± 0.0003 Å |
| α | 64.02 ± 0.01° |
| β | 89.97 ± 0.01° |
| γ | 87.46 ± 0.01° |
| Cell volume | 1418.43 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503236.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4503236.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503236.cif |
| 41433 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503236, 4503237 via cif-deposit CGI script. |
4503236.cif |
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