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Information card for entry 7203580
Preview
| Coordinates | 7203580.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl) -1-methyl-pyridinium trifluoromethanesulfonate |
|---|---|
| Chemical name | 3,5-bis(1-oxyl-3-oxide-4,4,5,5-tetramethyl-2-imidazolin-2-yl) -1-methyl-pyridinium trifluoromethanesulfonate |
| Formula | C21 H30 F3 N5 O7 S |
| Calculated formula | C21 H30 F3 N5 O7 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.O=N1=C([N](=O)C(C1(C)C)(C)C)c1c[n+](cc(c1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)C |
| Title of publication | Pyridine-substituted nitronyl nitroxide biradicals: a triplet (S = 1) ground state lasting out N-methylation |
| Authors of publication | Hayakawa, Kenichi; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2006 |
| Journal volume | 16 |
| Journal issue | 42 |
| Pages of publication | 4146 |
| a | 12.627 ± 0.004 Å |
| b | 19.833 ± 0.006 Å |
| c | 11.46 ± 0.004 Å |
| α | 90° |
| β | 96.049 ± 0.004° |
| γ | 90° |
| Cell volume | 2854 ± 1.6 Å3 |
| Cell temperature | 143.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.236 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7203580.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203580.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203580.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203580.cif |
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