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Information card for entry 2021630
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| Coordinates | 2021630.cif |
|---|---|
| Structure factors | 2021630.hkl |
| Original IUCr paper | HTML |
| Chemical name | Trisodium bis(carboxymethoxy)bis(carboxylatomethoxy)calix[4]arene tris(carboxymethoxy)(carboxylatomethoxy)calix[4]arene‒2-(thiophen-2-yl)-1,3-benzothiazole‒dimethyl sulfoxide‒water (1/1/2/2) |
|---|---|
| Formula | C87 H84 N Na3 O28 S4 |
| Calculated formula | C87 H84 N Na3 O28 S4 |
| SMILES | [Na]12345[O]6CC(=[O][Na]789([O]%10=C(C[O]%11[Na]%12%13%14%15%10[O](CC(=[O]8%15)O)c8c%10Cc%15c([O]%13CC(=O)[O]7%14)c(Cc7c([O]%12CC(=O)[O-])c(Cc%12c%11c(Cc8ccc%10)ccc%12)ccc7)ccc%15)O)[O]3C(=O)C[O]2c2c3Cc7c6c(Cc6c([O]4CC([O]59)=O)c(Cc4c([O]1CC(=O)O)c(Cc2ccc3)ccc4)ccc6)ccc7)O.O.O.S(C)(C)=O.CS(C)=O.s1cccc1c1sc2ccccc2n1 |
| Title of publication | Exploring the structural landscape of 2-(thiophen-2-yl)-1,3-benzothiazole: high-<i>Z</i>' packing polymorphism and cocrystallization with calix[4]tube |
| Authors of publication | Alvarenga, Meiry E.; Valdo, Ana Karoline S. M.; Ribeiro, Leandro; Do Nascimento Neto, José Antonio; De Araujo, Debora P.; Da Silva, Cleiton Moreira; De Fátima, Ângelo; Martins, Felipe T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 15.4853 ± 0.0005 Å |
| b | 32.7646 ± 0.0009 Å |
| c | 16.8635 ± 0.0004 Å |
| α | 90° |
| β | 101.633 ± 0.002° |
| γ | 90° |
| Cell volume | 8380.3 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2791 |
| Residual factor for significantly intense reflections | 0.1011 |
| Weighted residual factors for significantly intense reflections | 0.256 |
| Weighted residual factors for all reflections included in the refinement | 0.3596 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215246 (current) | 2019-05-17 | cif/ hkl/ Adding structures of 2021627, 2021628, 2021629, 2021630 via cif-deposit CGI script. |
2021630.cif 2021630.hkl |
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Users of the data should acknowledge the original authors of the
structural data.