Information card for entry 4337036

Structure parameters

• Formula: C108 H112 Cl4 N4 O44 Zr12
• Calculated formula: C108 H112 Cl4 N4 O44 Zr12
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16782345[O]2[Zr]3459%10%11([OH]1)([cH]1[cH]3[cH]4[cH]5[cH]91)[OH][Zr]134592([OH]7)([O]=C(O6)c2cc6cc(c2)C2=[O][Zr]7%12%13%14%15%16%17([cH]%18[cH]7[cH]%12[cH]%13[cH]%14%18)[O]7[Zr]%12%13%14%18%19%20([cH]%21[cH]%12[cH]%13[cH]%14[cH]%20%21)([OH]%15)[OH][Zr]%12%13%14%157([OH]%16)([O]=C(O%18)c7cc(cc(c7)C(=[O]1)O%10)C1=[O][Zr]7%10%16%18%20%21%22([cH]%23[cH]7[cH]%10[cH]%16[cH]%22%23)[O]7[Zr]%10%16%22%23%24([cH]%25[cH]%10[cH]%16[cH]%22[cH]%23%25)([OH]%18)([OH][Zr]%10%16%18%22%237([OH]%20)([O]=C(O%21)c7cc(cc(c7)C7=[O][Zr]%20%21%25%26%27%28%29([O]%30[Zr]%31%32%33%34%35([O]=C6O[Zr]6%36%37%38%30([cH]%30[cH]6[cH]%36[cH]%37[cH]%38%30)([OH]%35)([OH]%21)[O]=C(O%25)c6cc(cc(c6)C(=[O]%10)O%24)C(=[O]%19)O%17)([cH]6[cH]%31[cH]%32[cH]%33[cH]%346)([OH]%20)O7)[cH]6[cH]%26[cH]%27[cH]%28[cH]%296)C(=[O]8)O%11)[cH]6[cH]%16[cH]%18[cH]%22[cH]%236)O1)(O2)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)[cH]1[cH]3[cH]4[cH]5[cH]91.N(C=O)(C)C.[Cl-].N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.[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: 23.0979 ± 0.0001 Å
• b: 23.0979 ± 0.0001 Å
• c: 16.4166 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8758.47 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No