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Information card for entry 1552788
Preview
| Coordinates | 1552788.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [60]fullerene chlorobenzene solvate |
|---|---|
| Formula | C66 H5 Cl |
| Calculated formula | C66 H5 Cl |
| Title of publication | Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules. |
| Authors of publication | Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2018 |
| Journal volume | 122 |
| Journal issue | 50 |
| Pages of publication | 9626 - 9636 |
| a | 10.1582 ± 0.0016 Å |
| b | 19.167 ± 0.003 Å |
| c | 19.192 ± 0.003 Å |
| α | 110.978 ± 0.002° |
| β | 102.503 ± 0.002° |
| γ | 102.42 ± 0.002° |
| Cell volume | 3226.1 ± 0.9 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1194 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227420 (current) | 2019-11-11 | cif/ Adding structures of 1552788 via cif-deposit CGI script. |
1552788.cif |
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Users of the data should acknowledge the original authors of the
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