Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4127704
Preview
| Coordinates | 4127704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42.15 H14.67 N O0.34 S2.31 |
|---|---|
| Calculated formula | C42.154 H14.673 N O0.3365 S2.308 |
| Title of publication | H<sub>2</sub>O/Olefinic-π Interaction inside a Carbon Nanocage. |
| Authors of publication | Hashikawa, Yoshifumi; Murata, Yasujiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 32 |
| Pages of publication | 12928 - 12938 |
| a | 11.7701 ± 0.0009 Å |
| b | 17.5799 ± 0.0014 Å |
| c | 25.634 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5304.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1777 |
| Weighted residual factors for all reflections included in the refinement | 0.1936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220898 (current) | 2019-11-02 | cif/ Adding structures of 4127704 via cif-deposit CGI script. |
4127704.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.