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Information card for entry 7129782
Preview
| Coordinates | 7129782.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C65 H65 N3 |
|---|---|
| Calculated formula | C63 H65 N5 |
| SMILES | N1(c2c3cc(cc2)Cc2cc4c(N(c5c(C4(C)C)cc(cc5)Cc4cc5c(N(c6c(cc(cc6)Cc6cc(c1cc6)C3(C)C)C5(C)C)C)cc4)C)cc2)C.n1cc(ccc1)C.n1cc(ccc1)C |
| Title of publication | Adsorptive separation of picoline isomers by adaptive calix[3]acridan crystals |
| Authors of publication | Zhou, He-Ye; Chen, Chuan-Feng |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 13.1818 ± 0.0001 Å |
| b | 39.3842 ± 0.0004 Å |
| c | 9.4776 ± 0.0001 Å |
| α | 90° |
| β | 98.426 ± 0.001° |
| γ | 90° |
| Cell volume | 4867.23 ± 0.08 Å3 |
| Cell temperature | 169.97 ± 0.12 K |
| Ambient diffraction temperature | 169.97 ± 0.12 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273569 (current) | 2022-03-10 | cif/ Adding structures of 7129782, 7129783, 7129784 via cif-deposit CGI script. |
7129782.cif |
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Users of the data should acknowledge the original authors of the
structural data.