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Information card for entry 4003380
Preview
| Coordinates | 4003380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C174 H144 Mn2 N12 O36 Ti4 |
|---|---|
| Calculated formula | C174 H144 Mn2 N12 O36 Ti4 |
| SMILES | C1(=O)c2c3c(Cc4c5c(C(=O)O[Ti]678(O5)Oc5c(Cc9c%10c(C(=O)O[Ti]%11%12%13(Oc%14c(Cc%15c%16c(C(=O)O[Ti]%17%18(O%16)(Oc%16c(Cc%19c%20c(C(=O)O[Ti]%21(O3)(O1)(O%20)Oc1c(Cc3c(c(C(=O)O%13)cc%13c3cccc%13)O%11)c3c(cc1C(=O)O%21)cccc3)cc1c%19cccc1)c1c(cc%16C(=O)O%17)cccc1)Oc1c(Cc3c(c(C(=O)O8)cc8c3cccc8)O6)c3c(cc1C(=O)O%18)cccc3)cc1c%15cccc1)c1c(cc%14C(=O)O%12)cccc1)O%10)cc1c9cccc1)c1c(cc5C(=O)O7)cccc1)cc1c4cccc1)c1c(c2)cccc1.[NH2]1[C@@H]2CCCC[C@H]2[NH2][Mn]231([NH2][C@@H]1CCCC[C@H]1[NH2]3)[NH2][C@@H]1CCCC[C@H]1[NH2]2.[NH2]1[C@H]2[C@H]([NH2][Mn]341([NH2][C@H]1[C@H]([NH2]3)CCCC1)[NH2][C@H]1[C@H]([NH2]4)CCCC1)CCCC2 |
| 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 | 47.662 ± 0.0014 Å |
| b | 47.662 ± 0.0014 Å |
| c | 47.662 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 108272 ± 6 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 | 0.1421 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1763 |
| Weighted residual factors for all reflections included in the refinement | 0.1944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231554 (current) | 2019-11-22 | cif/ Adding structures of 4003380 via cif-deposit CGI script. |
4003380.cif |
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