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Information card for entry 7223123
Preview
| Coordinates | 7223123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Propranolol oxalate methanol solvate (2:1:1) |
|---|---|
| Formula | C34.9 H47.6 N2 O8.9 |
| Calculated formula | C34.9 H47.6 N2 O8.9 |
| Title of publication | Molecular salts of propranolol with dicarboxylic acids: diversity of stoichiometry, supramolecular structures and physicochemical properties |
| Authors of publication | Stepanovs, D.; Jure, M.; Yanichev, A.; Belyakov, S.; Mishnev, A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 47 |
| Pages of publication | 9023 |
| a | 10.7741 ± 0.0002 Å |
| b | 11.3507 ± 0.0002 Å |
| c | 28.2413 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3453.73 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P b n 21 |
| Hall space group symbol | P 2c -2ab |
| Residual factor for all reflections | 0.2359 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223123.cif |
| 176429 | 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. |
7223123.cif |
| 173766 | 2016-01-09 | cif/ Updating files of 7223119, 7223120, 7223121, 7223122, 7223123, 7223124 Original log message: Adding full bibliography for 7223119--7223124.cif. |
7223123.cif |
| 169956 | 2015-11-03 | cif/ Adding structures of 7223119, 7223120, 7223121, 7223122, 7223123, 7223124 via cif-deposit CGI script. |
7223123.cif |
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Users of the data should acknowledge the original authors of the
structural data.