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Information card for entry 1549250
Preview
| Coordinates | 1549250.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C103.75 H111.5 Cl15.5 N24 |
|---|---|
| Calculated formula | C103.75 H111.5 Cl15.4999 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 | 21.3987 ± 0.0016 Å |
| b | 21.3987 ± 0.0016 Å |
| c | 21.3164 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8453.2 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0973 |
| Residual factor for significantly intense reflections | 0.0912 |
| Weighted residual factors for significantly intense reflections | 0.2501 |
| Weighted residual factors for all reflections included in the refinement | 0.2591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| 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. |
1549250.cif |
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Users of the data should acknowledge the original authors of the
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