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Information card for entry 1564616
Preview
| Coordinates | 1564616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C119.88 H105.88 Cl4.25 N9.88 O4 |
|---|---|
| Calculated formula | C119.875 H105.875 Cl4.25 N9.875 O4 |
| Title of publication | Self-Assembly of a Water-Soluble Endohedrally Functionalized Coordination Cage Including Polar Guests |
| Authors of publication | Sun, Qingqing; Escobar, Luis; de Jong, Jorn; Ballester, Pablo |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 12.2466 ± 0.0002 Å |
| b | 57.6646 ± 0.0007 Å |
| c | 14.161 ± 0.0002 Å |
| α | 90° |
| β | 93.395 ± 0.001° |
| γ | 90° |
| Cell volume | 9982.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0885 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269116 (current) | 2021-09-14 | cif/ Adding structures of 1564616, 1564617, 1564618 via cif-deposit CGI script. |
1564616.cif |
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Users of the data should acknowledge the original authors of the
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