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Information card for entry 8000081
Preview
| Coordinates | 8000081.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(C)(C)[N]1=O)(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 | 10.6905 ± 0.0004 Å |
| b | 10.6905 ± 0.0004 Å |
| c | 12.9823 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1483.71 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0388 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.