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Information card for entry 4003381
Preview
| Coordinates | 4003381.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C174 H132 Mn2 N12 O36 Ti4 |
|---|---|
| Calculated formula | C174 H132 Mn2 N12 O36 Ti4 |
| SMILES | C1c2c3ccccc3cc3C(=O)O[Ti]456(Oc23)Oc2c(cc3c(cccc3)c2Cc2c3ccccc3cc3C(=O)O[Ti]789(Oc23)Oc2c(cc3c(cccc3)c2Cc2c3ccccc3cc3C(=O)O[Ti]%10%11(Oc%12c(cc%13c(cccc%13)c%12Cc%12c%13ccccc%13cc(C(=O)O6)c%12O4)C(=O)O%10)(Oc23)Oc2c(cc3c(cccc3)c2Cc2c3ccccc3cc3C(=O)O[Ti]46(Oc%10c(cc%12c(cccc%12)c%10Cc%10c%12ccccc%12cc(C(=O)O9)c%10O7)C(=O)O4)(Oc23)Oc2c(cc3c(cccc3)c12)C(=O)O6)C(=O)O%11)C(=O)O8)C(=O)O5.[C@@H]12CCCC[C@@H]2[NH2][Mn]23([NH2]1)([NH2][C@@H]1[C@H](CCCC1)[NH2]2)[NH2][C@@H]1[C@H](CCCC1)[NH2]3.[C@@H]12CCCC[C@@H]2[NH2][Mn]23([NH2]1)([NH2][C@@H]1[C@H](CCCC1)[NH2]2)[NH2][C@@H]1[C@H](CCCC1)[NH2]3 |
| Title of publication | Optical Resolution of the Water-Soluble Ti4(embonate)6 Cages for Enantioselective Recognition of Chiral Drugs |
| Authors of publication | He, Yan-Ping; Yuan, Lv-Bing; Song, Jin-Shuai; Chen, Guang-Hui; Lin, Qipu; Li, Chunsen; Zhang, Lei; Zhang, Jian |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2018 |
| Journal volume | 30 |
| Journal issue | 21 |
| Pages of publication | 7769 |
| a | 47.5803 ± 0.0017 Å |
| b | 47.5803 ± 0.0017 Å |
| c | 47.5803 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 107716 ± 7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 210 |
| Hermann-Mauguin space group symbol | F 41 3 2 |
| Hall space group symbol | F 4d 2 3 |
| Residual factor for all reflections | 0.1493 |
| Residual factor for significantly intense reflections | 0.0907 |
| Weighted residual factors for significantly intense reflections | 0.2537 |
| Weighted residual factors for all reflections included in the refinement | 0.2833 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231555 (current) | 2019-11-22 | cif/ Adding structures of 4003381 via cif-deposit CGI script. |
4003381.cif |
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