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Information card for entry 2231982
Preview
| Coordinates | 2231982.cif |
|---|---|
| Structure factors | 2231982.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Hydroxyphenyl)-3-(trimethylsilyl)propanaminium chloride |
|---|---|
| Formula | C12 H22 Cl N O Si |
| Calculated formula | C12 H22 Cl N O Si |
| SMILES | [Cl-].[Si](CC(c1ccc(O)cc1)C[NH3+])(C)(C)C |
| Title of publication | 2-(4-Hydroxyphenyl)-3-(trimethylsilyl)propanaminium chloride |
| Authors of publication | Hijji, Yousef M.; Butcher, Ray J.; Jasinski, Jerry P.; White, Zachary; Rosenberg, Robert C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2694 |
| a | 14.2611 ± 0.0004 Å |
| b | 6.7587 ± 0.0002 Å |
| c | 16.0316 ± 0.0009 Å |
| α | 90° |
| β | 91.252 ± 0.003° |
| γ | 90° |
| Cell volume | 1544.86 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0945 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1822 |
| Weighted residual factors for all reflections included in the refinement | 0.2443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2231982.cif 2231982.hkl |
| 181241 | 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 2/23/19. |
2231982.cif 2231982.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231982.cif 2231982.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231982.cif 2231982.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. | 2231982.cif 2231982.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231982.cif 2231982.hkl |
| 29270 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231982 via cif-deposit CGI script. |
2231982.cif |
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Users of the data should acknowledge the original authors of the
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