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Information card for entry 7245791
Preview
| Coordinates | 7245791.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H33 N6 O8 S2 |
|---|---|
| Calculated formula | C24 H33 N6 O8 S2 |
| Title of publication | Structure determination of liquid molecules by encapsulation in an aromatic cavity with hydrogen bonding and enhanced C–H⋯π interactions |
| Authors of publication | Qin, Shu-Qin; Xu, Wei; Ye, Wen-Cai; Jiang, Ren-Wang |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 13.0361 ± 0.0003 Å |
| b | 12.2207 ± 0.0002 Å |
| c | 19.6245 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3126.38 ± 0.11 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0869 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.2495 |
| Weighted residual factors for all reflections included in the refinement | 0.2628 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279218 (current) | 2022-11-11 | cif/ Adding structures of 7245785, 7245786, 7245787, 7245788, 7245789, 7245790, 7245791, 7245792, 7245793 via cif-deposit CGI script. |
7245791.cif |
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Users of the data should acknowledge the original authors of the
structural data.