Information card for entry 4003381

Structure parameters

• 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 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: 0.1493
• 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