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Information card for entry 4102232
Preview
| Coordinates | 4102232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-[2-(4,5-Dibromo-[1,3]dithiol-2-ylidene)-1,3-benzodithiol-5-yl]- 4,4,5,5-tetramethyl imidazoline-3-oxide-1-oxyl |
|---|---|
| Formula | C17 H15 Br2 N2 O2 S4 |
| Calculated formula | C17 H15 Br2 N2 O2 S4 |
| SMILES | BrC1=C(Br)SC(=C2Sc3c(cc(cc3)C3=N(C(C(C)(C)[N]3=O)(C)C)=O)S2)S1 |
| Title of publication | Influence of Magnetic Field upon the Conductance of a Unicomponent Crystal of a Tetrathiafulvalene-Based Nitronyl Nitroxide |
| Authors of publication | Hideji Komatsu; Michio M. Matsushita; Shigefumi Yamamura; Yoko Sugawara; Kentaro Suzuki; Tadashi Sugawara |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 4528 - 4529 |
| a | 33.311 ± 0.006 Å |
| b | 33.311 ± 0.006 Å |
| c | 7.6091 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8443 ± 3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.201 |
| Residual factor for significantly intense reflections | 0.135 |
| Weighted residual factors for significantly intense reflections | 0.3503 |
| Weighted residual factors for all reflections included in the refinement | 0.3838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178768 (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 4/10/22. |
4102232.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102232.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102232.cif |
| 25089 | 2011-09-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4102232 via cif-deposit CGI script. |
4102232.cif |
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Users of the data should acknowledge the original authors of the
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