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Information card for entry 1515286
Preview
| Coordinates | 1515286.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H80 B Cl3 Mg2 O6 |
|---|---|
| Calculated formula | C54 H80 B Cl3 Mg2 O6 |
| SMILES | [Mg]12([Cl][Mg]([Cl]1)([Cl]2)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[B-](c1ccccc1)(c1cc(cc(c1)C)C)(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C |
| Title of publication | Boron-based electrolyte solutions with wide electrochemical windows for rechargeable magnesium batteries |
| Authors of publication | Guo, Yong-sheng; Zhang, Fan; Yang, Jun; Wang, Fei-fei; NuLi, Yanna; Hirano, Shin-ichi |
| Journal of publication | Energy & Environmental Science |
| Year of publication | 2012 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 9100 |
| a | 16.076 ± 0.004 Å |
| b | 23.952 ± 0.005 Å |
| c | 17.49 ± 0.004 Å |
| α | 90° |
| β | 108.075 ± 0.003° |
| γ | 90° |
| Cell volume | 6402 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1442 |
| Residual factor for significantly intense reflections | 0.1031 |
| Weighted residual factors for significantly intense reflections | 0.2969 |
| Weighted residual factors for all reflections included in the refinement | 0.3265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515286.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515286.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1515286.cif |
| 111066 | 2014-04-20 | cif/ Adding structures of 1515286 via cif-deposit CGI script. |
1515286.cif |
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Users of the data should acknowledge the original authors of the
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