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Information card for entry 7229486
Preview
| Coordinates | 7229486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C68 H70 N6 O10 S4 |
|---|---|
| Calculated formula | C68 H70 N6 O10 S4 |
| SMILES | c1cc(S(=O)(=O)Nc2c3C(=O)c4c(C(=O)c3c(cc2)NS(=O)(=O)c2ccc(cc2)C(C)(C)C)c(ccc4NS(=O)(=O)c2ccc(cc2)C(C)(C)C)NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ccc1C(C)(C)C.c1(C#N)ccccc1.c1c(C#N)cccc1 |
| Title of publication | Selective MeCN/EtCN sorption and preferential inclusion of substituted benzenes in a cage structure with arylsulfonamide-armed anthraquinones |
| Authors of publication | Takeda, Takashi; Noro, Shin-ichiro; Nakamura, Takayoshi; Suzuki, Yasutaka; Kawamata, Jun; Akutagawa, Tomoyuki |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 1 |
| Pages of publication | 17 |
| a | 10.9203 ± 0.0002 Å |
| b | 11.9997 ± 0.0002 Å |
| c | 12.8965 ± 0.0002 Å |
| α | 84.6483 ± 0.001° |
| β | 73.4045 ± 0.0009° |
| γ | 75.8535 ± 0.001° |
| Cell volume | 1569.95 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7229486.cif |
| 228934 | 2019-11-17 | cif/ Updating files of 7229477, 7229478, 7229479, 7229480, 7229481, 7229482, 7229483, 7229484, 7229485, 7229486, 7229487, 7229488, 7229489 Original log message: Adding full bibliography for 7229477--7229489.cif. |
7229486.cif |
| 202532 | 2017-11-03 | cif/ Adding structures of 7229477, 7229478, 7229479, 7229480, 7229481, 7229482, 7229483, 7229484, 7229485, 7229486, 7229487, 7229488, 7229489 via cif-deposit CGI script. |
7229486.cif |
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Users of the data should acknowledge the original authors of the
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