Information card for entry 4116544

Structure parameters

• Common name: 96092
• Formula: C108 H229 N7 Nb2 O80 P2 W22 Zr
• Calculated formula: C108 H229 N7 Nb2 O80 P2 W22 Zr
• SMILES: [W]1234(=O)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(=O)O[W]%12%13(=O)(O2)O[W]2%14(=O)(O3)O[W]3%15%16(=O)O[W]%17(=O)(O5)(O2)O[W]25(=O)(O6)O[W]6(=O)(O8)(O1)O[Nb]1(O[Zr]8%18%19%20%21%22%23%24([cH]%25[cH]%20[cH]%19[cH]%18[cH]8%25)([cH]8[cH]%21[cH]%22[cH]%23[cH]%248)O[Nb]8%18%19%20O[W]%21%22%23(=O)O[W]%24%25%26(=O)O[W]%27%28%29(=O)O[W]%30%31(=O)(O%24)O[W]%24%32%33(=O)O[W]%34%35(=O)(O%28)O[W]%28%36(=O)(O%27)O[W]%27(=O)(O%25)(O%21)O[W]%21(=O)(O%28)(O[W](=O)(O%34)(O%24)(O%18)[O]%33%35=P([O]%20%23[W](=O)(O%30)(O%32)(O%22)O%19)([O]%36%27%21)[O]%26%29%31)O8)(O[W](=O)(O%10)(O%12)(O3)[O]%11%13=P([O]479)([O]%14%16%17)[O]561)(O%15)O2.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC
• Title of publication: A Polyoxometalate Transfer Reagent: Synthesis, Structure, and Reactivity of Zirconocene Polyoxometalate [(PNbW11O40)2ZrCp2]6-
• Authors of publication: Emil V. Radkov; Victor G. Young; Robert H. Beer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8953 - 8954
• a: 14.3725 ± 0.0002 Å
• b: 26.2888 ± 0.0001 Å
• c: 26.5749 ± 0.0004 Å
• α: 73.468 ± 0.001°
• β: 76.193 ± 0.001°
• γ: 84.178 ± 0.001°
• Cell volume: 9341.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections: 0.1783
• Weighted residual factors for significantly intense reflections: 0.1622
• Goodness-of-fit parameter for all reflections: 1.132
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No