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Information card for entry 1548067
Preview
| Coordinates | 1548067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H68 B2 Cl6 F48 Mg4 O20 |
|---|---|
| Calculated formula | C48 H68 B2 Cl6 F48 Mg4 O20 |
| SMILES | [Mg]123([O](C)CC[O]1C)([O](C)CC[O]2C)[Cl][Mg]12([Cl]3)([O](C)CC[O]1C)[Cl][Mg]13([Cl]2)([O](C)CC[O]1C)[Cl][Mg]12([O](C)CC[O]1C)([O](C)CC[O]2C)[Cl]3.FC(F)(F)C(O[B](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F.FC(F)(F)C(O[B](OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)C(F)(F)F |
| Title of publication | An efficient organic magnesium borate based electrolyte with non-nucleophilic characteristic for magnesium sulfur battery |
| Authors of publication | Du, Aobing; Zhang, Zhonghua; Qu, Hongtao; Cui, Zili; Qiao, Lixin; Wang, Longlong; Chai, Jingchao; Lu, Tao; Dong, Shanmu; Dong, Tiantian; Xu, Huimin; Zhou, Xinhong; Cui, Guanglei |
| Journal of publication | Energy & Environmental Science |
| Year of publication | 2017 |
| a | 36.905 ± 0.005 Å |
| b | 13.215 ± 0.002 Å |
| c | 20.962 ± 0.003 Å |
| α | 90° |
| β | 121.44 ± 0.003° |
| γ | 90° |
| Cell volume | 8722 ± 2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0895 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1683 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548067.cif |
| 203249 | 2017-11-17 | cif/ Adding structures of 1548067 via cif-deposit CGI script. |
1548067.cif |
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