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Information card for entry 1550022
Preview
| Coordinates | 1550022.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H6 N2 O2 |
|---|---|
| Calculated formula | C6 H6 N2 O2 |
| SMILES | O=C1C(=CC(=O)C(=C1)N)N |
| Title of publication | H-bond Stabilized Quinone Electrode Material for Li-Organic Batteries: the Strength of Weak Bonds |
| Authors of publication | Sieuw, Louis; Jouhara, Alia; Quarez, Eric; Auger, Chloe; Gohy, Jean-François; Poizot, Philippe; Vlad, Alexandru |
| Journal of publication | Chemical Science |
| Year of publication | 2018 |
| a | 5.2532 ± 0.0004 Å |
| b | 5.321 ± 0.0003 Å |
| c | 10.9671 ± 0.0007 Å |
| α | 90° |
| β | 101.974 ± 0.0017° |
| γ | 90° |
| Cell volume | 299.89 ± 0.03 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0665 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections | 0.1059 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Goodness-of-fit parameter for all reflections | 20.77 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7458 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211368 (current) | 2018-10-11 | cif/ Adding structures of 1550022 via cif-deposit CGI script. |
1550022.cif |
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Users of the data should acknowledge the original authors of the
structural data.