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Information card for entry 2239875
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| Coordinates | 2239875.cif |
|---|---|
| Structure factors | 2239875.hkl |
| Original IUCr paper | HTML |
| Common name | 4-(prop-2-ynyloxy)-TEMPO |
|---|---|
| Chemical name | 4-(Prop-2-ynyloxy)-2,2,6,6-tetramethylpiperidin-1-oxyl |
| Formula | C12 H20 N O2 |
| Calculated formula | C12 H20 N O2 |
| SMILES | O=[N]1C(C)(C)CC(CC1(C)C)OCC#C |
| Title of publication | Crystal structure of 4-(prop-2-ynyloxy)-2,2,6,6-tetramethylpiperidin-1-oxyl |
| Authors of publication | Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | 130 - 133 |
| a | 7.94506 ± 0.00013 Å |
| b | 10.17919 ± 0.00016 Å |
| c | 14.8052 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1197.36 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0485 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239875.cif 2239875.hkl |
| 181317 | 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 2/23/98. |
2239875.cif 2239875.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. |
2239875.cif 2239875.hkl |
| 121857 | 2014-08-10 | cif/ hkl/ Adding structures of 2239875 via cif-deposit CGI script. |
2239875.cif 2239875.hkl |
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Users of the data should acknowledge the original authors of the
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