Information card for entry 4003380

Structure parameters

• 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 ų
• 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