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Information card for entry 1549252
Preview
| Coordinates | 1549252.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C107.33 H107.33 Cl33.97 N24 |
|---|---|
| Calculated formula | C107.323 H107.323 Cl33.9678 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 | 17.1487 ± 0.0011 Å |
| b | 18.3913 ± 0.0011 Å |
| c | 24.7171 ± 0.0015 Å |
| α | 73.378 ± 0.002° |
| β | 72.98 ± 0.002° |
| γ | 76.7 ± 0.002° |
| Cell volume | 7050.9 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0967 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.2284 |
| Weighted residual factors for all reflections included in the refinement | 0.2512 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1549252.cif |
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Users of the data should acknowledge the original authors of the
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