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Information card for entry 7044343
Preview
| Coordinates | 7044343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36.37 H46.56 Cl2 Cu N8.19 O12 |
|---|---|
| Calculated formula | C36.37 H46.555 Cl2 Cu N8.185 O12 |
| Title of publication | Copper(ii)-directed synthesis of neutral heteroditopic [2]rotaxane ion-pair host systems incorporating hydrogen and halogen bonding anion binding cavities |
| Authors of publication | Brown, Asha; Mennie, Katrina M.; Mason, Owen; White, Nicholas G.; Beer, Paul D. |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 9.0433 ± 0.0001 Å |
| b | 23.7126 ± 0.0004 Å |
| c | 39.6408 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8500.6 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0939 |
| Residual factor for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections | 0.2451 |
| Weighted residual factors for significantly intense reflections | 0.2401 |
| Weighted residual factors for all reflections included in the refinement | 0.2451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9979 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201394 (current) | 2017-09-28 | cif/ Adding structures of 7044342, 7044343, 7044344, 7044345 via cif-deposit CGI script. |
7044343.cif |
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