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Information card for entry 4101735
Preview
| Coordinates | 4101735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(4,5,6,7-Tetrafluorobenzimidazol-2-yl)-4,4,5,5-tetramethyl- 4,5-dihydro-1H-imidazole-3-oxide-1-oxyl |
|---|---|
| Formula | C14 H13 F4 N4 O2 |
| Calculated formula | C14 H13 F4 N4 O2 |
| SMILES | Fc1c2[nH]c(nc2c(F)c(F)c1F)C1=N(=O)C(C([N]1=O)(C)C)(C)C |
| Title of publication | 2-(4,5,6,7-Tetrafluorobenzimidazol-2-yl)-4,4,5,5-tetramethyl-4,5-dihydro-1- H-imidazole-3-oxide-1-oxyl, a hydrogen-bonded organic quasi-1D ferromagnet. |
| Authors of publication | Murata, Hidenori; Miyazaki, Yuji; Inaba, Akira; Paduan-Filho, Armando; Bindilatti, Valdir; Jr, Nei Fernandes Oliveira; Delen, Zeynep; Lahti, Paul M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Journal issue | 1 |
| Pages of publication | 186 - 194 |
| a | 8.654 ± 0.0004 Å |
| b | 20.971 ± 0.0009 Å |
| c | 8.85 ± 0.0004 Å |
| α | 90° |
| β | 110.397 ± 0.002° |
| γ | 90° |
| Cell volume | 1505.42 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1613 |
| Weighted residual factors for all reflections included in the refinement | 0.1932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178763 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17. |
4101735.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101735.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101735.cif |
| 22667 | 2011-07-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101735 via cif-deposit CGI script. |
4101735.cif |
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