Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552411
Preview
| Coordinates | 1552411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C228 H192 Mg6 N12 |
|---|---|
| Calculated formula | C228 H192 Mg6 N12 |
| SMILES | C1(=[N](c2c(cccc2C)C)[Mg]N(C(=C1)C)c1c(cccc1C)C)C.C1(=[N](c2c(cccc2C)C)[Mg]N(C(=C1)C)c1c(C)cccc1C)C.C1(=CC(=[N](c2c(cccc2C)C)[Mg]N1c1c(cccc1C)C)C)C.c12c3c4c5c6c1c1c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c(c3c3c%20c%19c%16c%16c%19c%15c%12c%12c%19c%15c(c%20%16)c(c1c%15c8c%10%12)c23)c1c4c2c3c4c8c(c9c(c8c52)c67)c%11c%13c4c(c%14%17)c3c%181.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.C1(=CC(=[N](c2c(cccc2C)C)[Mg]N1c1c(cccc1C)C)C)C.C1(=[N](c2c(cccc2C)C)[Mg]N(C(=C1)C)c1c(cccc1C)C)C.C1(=[N](c2c(cccc2C)C)[Mg]N(C(=C1)C)c1c(cccc1C)C)C.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Hydrocarbon-soluble, hexaanionic fulleride complexes of magnesium |
| Authors of publication | Lawrence, Samuel R.; Ohlin, C. André; Cordes, David Bradford; Slawin, Alexandra; Stasch, Andreas |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 17.141 ± 0.0003 Å |
| b | 17.1631 ± 0.0003 Å |
| c | 17.4199 ± 0.0003 Å |
| α | 117.73 ± 0.0016° |
| β | 94.6116 ± 0.0013° |
| γ | 100.436 ± 0.0013° |
| Cell volume | 4380.62 ± 0.15 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219228 (current) | 2019-10-10 | cif/ Adding structures of 1552406, 1552407, 1552408, 1552409, 1552410, 1552411, 1552412, 1552413, 1552414 via cif-deposit CGI script. |
1552411.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.