Information card for entry 7060104

Structure parameters

• Formula: C78 H74 Cl2 N8 O22 Zr6
• Calculated formula: C78 H74 Cl2 N8 O22 Zr6
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH]3)([OH][Zr]3%16%17%18%199([OH]1)([O]=C(O2)c1ccc(/N=N/c2ccc(C9=[O][Zr]%20%21%22%23%24%25%26([O]%27[Zr]%28%29%30%31%32([O]=C(O[Zr]%33%34%35%36%27([OH]%28)(O9)([OH]%22)[cH]9[cH]%33[cH]%36[cH]%35[cH]%349)c9ccc(/N=N/c%22ccc(C(=[O]%15)O%19)cc%22)cc9)([OH]%21)([O]=C(O%20)c9ccc(/N=N/c%15ccc(cc%15)C(=[O]%14)O8)cc9)[cH]8[cH]%30[cH]%31[cH]%32[cH]%298)[cH]8[cH]%24[cH]%26[cH]%23[cH]%258)cc2)cc1)[cH]1[cH]%17[cH]%16[cH]3[cH]%181)[cH]1[cH]%11[cH]%12[cH]%10[cH]%131)[cH]1[cH]7[cH]4[cH]6[cH]51.[Cl-].[Cl-].O=CN(C)C.O=CN(C)C
• Title of publication: Self-assembly of zirconocene-based metal‒organic capsules: the structure, luminescence sensing of Fe3+ and iodine capture
• Authors of publication: Chen, Siyuan; Cheng, Shuangjing; Zhao, Liang; Sun, Chunyi; Qin, Chao; Su, Zhongmin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 21255 - 21260
• a: 39.583 ± 0.005 Å
• b: 11.3619 ± 0.0016 Å
• c: 19.236 ± 0.003 Å
• α: 90°
• β: 91.681 ± 0.008°
• γ: 90°
• Cell volume: 8647 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.02 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1624
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No