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Information card for entry 2236938
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| Coordinates | 2236938.cif |
|---|---|
| Structure factors | 2236938.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | D-Nebiviololinium chloride hemihydrate |
|---|---|
| Chemical name | (<i>S</i>,<i>S</i>,<i>S</i>,<i>S</i>)-bis[2-(6-fluoro-3,4- dihydro-2<i>H</i>-1-benzopyran-2-yl)-2-hydroxyethyl]ammonium chloride hemihydrate |
| Formula | C22 H27 Cl F2 N O4.5 |
| Calculated formula | C22 H27 Cl F2 N O4.5 |
| Title of publication | (<i>S</i>,<i>S</i>,<i>S</i>,<i>S</i>)-Nebivolol hydrochloride hemihydrate |
| Authors of publication | Rousselin, Yoann; Bruel, Amelie; Clavel, Alexandre |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3352 |
| a | 7.5173 ± 0.0003 Å |
| b | 8.1495 ± 0.0003 Å |
| c | 34.166 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2093.09 ± 0.13 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0865 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.272 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236938.cif 2236938.hkl |
| 181291 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/69. |
2236938.cif 2236938.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2236938.cif 2236938.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236938.cif 2236938.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236938.cif 2236938.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236938.cif 2236938.hkl |
| 71201 | 2013-01-18 | cif/ Adding structures of 2236938 via cif-deposit CGI script. |
2236938.cif |
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Users of the data should acknowledge the original authors of the
structural data.