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Information card for entry 8000082
Preview
| Coordinates | 8000082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N4 O6 |
|---|---|
| Calculated formula | C13 H15 N4 O6 |
| SMILES | c1(cc(cc(c1)N(=O)=O)N(=O)=O)C1=N(C(C([N]1=O)(C)C)(C)C)=O |
| Title of publication | An Enantiopair of Organic Ferromagnet Crystals Based on Helical Molecular Packing of Achiral Organic Radicals |
| Authors of publication | Shiomi, Daisuke; Kanzaki, Yuki; Okada, Sho; Arima, Ryosuke; Miyazaki, Yuji; Inaba, Akira; Tanaka, Rika; Sato, Kazunobu; Takui, Takeji |
| Journal of publication | The Journal of Physical Chemistry Letters |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 24 |
| Pages of publication | 3036 |
| a | 10.6835 ± 0.0003 Å |
| b | 10.6835 ± 0.0003 Å |
| c | 12.9899 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1482.63 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000082.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
8000082.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8000082.cif |
| 35127 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 8000082 via cif-deposit CGI script. |
8000082.cif |
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Users of the data should acknowledge the original authors of the
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