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Information card for entry 1558360
Preview
| Coordinates | 1558360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C195 H307 N24 O12 S10.5 |
|---|---|
| Calculated formula | C195 H304 N24 O10.5 S10.5 |
| Title of publication | Conformationally Adaptable Macrocyclic Receptors for Ditopic Anions: Analysis of Chelate Cooperativity in Aqueous Containing Media |
| Authors of publication | Berry, Stuart N.; Qin, Lei; Lewis, William; Jolliffe, Katrina A. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 15.483 ± 0.004 Å |
| b | 22.547 ± 0.006 Å |
| c | 30.092 ± 0.007 Å |
| α | 100.331 ± 0.005° |
| β | 91.268 ± 0.005° |
| γ | 100.461 ± 0.006° |
| Cell volume | 10147 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.3255 |
| Residual factor for significantly intense reflections | 0.1516 |
| Weighted residual factors for significantly intense reflections | 0.3601 |
| Weighted residual factors for all reflections included in the refinement | 0.4546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.162 |
| 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 |
|---|---|---|---|
| 253259 (current) | 2020-06-19 | cif/ Adding structures of 1558358, 1558359, 1558360 via cif-deposit CGI script. |
1558360.cif |
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Users of the data should acknowledge the original authors of the
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