Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549251
Preview
| Coordinates | 1549251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H96 Cl40 N24 |
|---|---|
| Calculated formula | C106 H96 Cl39.9792 N24 |
| Title of publication | Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage |
| Authors of publication | McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew |
| Journal of publication | Faraday Discussions |
| Year of publication | 2018 |
| a | 24.3478 ± 0.0005 Å |
| b | 24.3478 ± 0.0005 Å |
| c | 24.3478 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 14433.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| Space group number | 196 |
| Hermann-Mauguin space group symbol | F 2 3 |
| Hall space group symbol | F 2 2 3 |
| Residual factor for all reflections | 0.0551 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1428 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207358 (current) | 2018-04-16 | cif/ Adding structures of 1549248, 1549249, 1549250, 1549251, 1549252 via cif-deposit CGI script. |
1549251.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.