Information card for entry 7110595

Structure parameters

• Formula: C100 H228 N6 Nb6 O78 Si2 W18
• Calculated formula: C99 H216 N6 Nb6 O78 Si2 W18
• SMILES: [W]1234(=O)O[W]567(=O)O[W]89(O1)(=O)O[W]1%10%11(O[W]%12%13(O2)(O[W]2%14(O3)(O[W]3%15(O6)(=O)O[W]6%16(O5)(O[W]5(O8)(O1)(=O)O[Nb]18%17(O6)O[Nb]6%18(O3)(O2)O[Nb]23%19%20O[W]%21%22%23(O[W]%24%25%26(=O)O[W]%27%28%29(=O)O[W]%30%31(O%24)(=O)O[W]%24%32%33(O[W]%34%35(O%30)(O[W]%30%36(O%27)(O[W](O%28)(O%22)(=O)(O2)[O]%20%23[Si]2([O]%26%29%31)[O]%35%36[Nb](O8)(O%30)(O%34)(O3)O[Nb]3(O[Nb](O%12)(O%10)(O6)(O1)[O]%11%13[Si]([O]479)([O]%14%15%18)[O]%165%17)(O%32)(O[W](O%25)(O%21)(O%24)(=O)[O]%3323)O%19)=O)=O)=O)=O)=O)=O)=O)=O.[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.CCOC
• Title of publication: Synthesis, X-ray structure, and hydrolytic chemistry of the highly potent antiviral polyniobotungstate A-α-[Si2Nb6W18O77]8‒
• Authors of publication: Kim, Gyu-Shik; Zeng, Huadong; Rhule, Jeffrey T.; Weinstock, Ira A.; Hill, Craig L.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1651
• a: 29.4854 ± 0.0003 Å
• b: 20.3867 ± 0.0003 Å
• c: 28.4247 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17086.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No