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Information card for entry 2312760
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| Coordinates | 2312760.cif |
|---|---|
| Structure factors | 2312760.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzylammonium bis(methanesulfonyl)azanide; 1,4,7,10,13,16-hexaoxacyclooctadecane |
|---|---|
| Formula | C21 H40 N2 O10 S2 |
| Calculated formula | C21 H40 N2 O10 S2 |
| Title of publication | Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly. |
| Authors of publication | Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 3 |
| a | 7.99791 ± 0.00011 Å |
| b | 16.29632 ± 0.00019 Å |
| c | 10.52351 ± 0.00013 Å |
| α | 90° |
| β | 105.683 ± 0.0013° |
| γ | 90° |
| Cell volume | 1320.53 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0254 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297817 (current) | 2025-02-21 | cif/ hkl/ Adding structures of 2312760, 2312761 via cif-deposit CGI script. |
2312760.cif 2312760.hkl |
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