Information card for entry 4337035

Structure parameters

• Formula: C108 H96 Cl4 O40 Zr12
• Calculated formula: C108 H96 Cl4 O40 Zr12
• SMILES: [cH]12[cH]3[Zr]4567891([O]1[Zr]%10%11%12%13%14%15([cH]%16[cH]%10[cH]%11[cH]%12[cH]%14%16)([OH][Zr]%10%11%12%14%161([OH]5)([O]=C(O8)c1ccc(cc1)C1=[O][Zr]58%17%18%19%20%21([cH]%22[cH]%18[cH]%17[cH]8[cH]5%22)[O]5[Zr]8%17%18%22%23(O1)([cH]1[cH]8[cH]%17[cH]%18[cH]%231)([OH][Zr]18%17%18%235([OH]%20)([O]=C(O%21)c5ccc(cc5)C5=[O][Zr]%20%21%24%25%26%27%28([cH]%29[cH]%25[cH]%24[cH]%21[cH]%20%29)[O]%20[Zr]%21%24%25%29%30([cH]%31[cH]%21[cH]%24[cH]%25[cH]%30%31)([OH][Zr]%21%24%25%30%20([OH]%27)([O]=C(O%28)c%20ccc(cc%20)C%20=[O][Zr]%27%28%31%32%33%34%35([cH]%36[cH]%32[cH]%31[cH]%28[cH]%27%36)[O]%27[Zr]%28%31%32%36%37(O%20)([cH]%20[cH]%28[cH]%31[cH]%32[cH]%37%20)([OH][Zr]%20%28%31%32%27([OH]%34)([O]=C(O%35)c%27ccc(cc%27)C(=[O]9)O%15)([cH]9[cH]%20[cH]%28[cH]%31[cH]%329)[O]=C(O%36)c9ccc(C(=[O]%22)O%23)cc9)[OH]%33)([cH]9[cH]%21[cH]%24[cH]%25[cH]%309)[O]=C(O%29)c9ccc(C(=[O]%13)O%16)cc9)([OH]%26)O5)[cH]5[cH]1[cH]8[cH]%17[cH]%185)[OH]%19)[cH]1[cH]%10[cH]%11[cH]%12[cH]%141)[OH]4)[cH]([cH]37)[cH]26.[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: In Situ Construction of a Coordination Zirconocene Tetrahedron
• Authors of publication: Guoliang Liu; Zhanfeng Ju; Daqiang Yuan; Maochun Hong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13815 - 13817
• a: 33.6475 ± 0.0004 Å
• b: 33.6475 ± 0.0004 Å
• c: 17.4253 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19728.1 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.2478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No