Information card for entry 4126699

Structure parameters

• Formula: C147 H100.5 Cl Hf4 N4.5 O36
• Calculated formula: C147 H100.5 Cl Hf4 N4.5 O36
• SMILES: C1(=O)O[Hf]2345OC(=O)c6cc7c(cccc7)c(c6O2)Cc2c6c(cc7C(=O)O[Hf]89%10(OC(=O)c%11cc%12c(c(Cc%13c%14c(cc%15C(=O)O[Hf]%16%17(OC(=O)c%18cc%19c(c(Cc%20c%21c(cc(C(=O)O4)c%20O5)cccc%21)c%18O%16)cccc%19)(OC(=O)c4c(c(c5c(cccc5)c4)Cc4c5ccccc5cc5c4O[Hf]4%16(Oc%18c(Cc%19c%20c(cccc%20)cc1c%19O3)c1ccccc1cc%18C(=O)O4)(OC5=O)Oc1c(Cc3c4c(cccc4)cc(C(=O)O9)c3O%10)c3ccccc3cc1C(=O)O%16)O%17)Oc%13%15)cccc%14)c%11O8)cccc%12)Oc27)cccc6.N(C)C.[Cl-].N(C)C.N(C)C.N(C)C.N(C)C
• Title of publication: Water Soluble and Ultra-Stable Ti4L6 Tetrahedron with Coordination Assembly Function.
• Authors of publication: He, Yan-Ping; Yuan, Lv-Bing; Chen, Guang-Hui; Lin, Qi-Pu; Wang, Fei; Zhang, Lei; Zhang, Jian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 33.4281 ± 0.0004 Å
• b: 33.4281 ± 0.0004 Å
• c: 33.4281 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 37353.8 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No