Information card for entry 1507779

Structure parameters

• Formula: C20 H100 N10 O88 P2 W22 Zr
• Calculated formula: C4 H16 N2 O78 P2 W22 Zr
• SMILES: C[NH2+]C.C[NH2+]C.O1[W]234(O[W]567(O[W]89%10(O[W]%11%12%13(O[W]%14%15(O[Zr]%16%17%18(O[W]%19%20%21(O[W]%22%23(O[W]%24%25%26(O[W]%27%28(O[W]%29%30%31(O[W]%32(O%27)(O%16)(O[W]%16%27(O[W]%33%34(O[W]%35(O[W]%36(O%29)(=O)(O%25)O[W](O%24)(=O)(O%33)(O%19)[O]%21%34P(=[O]%32%27)([O]%23%26%28)[O]%31%35%36)(O%16)(=O)O%30)(=O)O%20)(=O)O%17)=O)=O)(O%22)=O)=O)(O%18)=O)=O)(O[W]%16%17(O[W]%18%19(O[W]%20%21(O%11)(O[W]%11%221(O[W](O2)(O%16)(O%18)([O]%17%19P(=[O]36)([O]9%12%15)[O]%21%11[W](O7)(O%20)(=O)(O%22)O%10)=O)=O)=O)(=O)O%13)(O%14)=O)(O5)O4)(O8)=O)=O)=O)=O)=O
• Title of publication: Spontaneous resolution of a chiral polyoxometalate: Synthesis, crystal structures and properties
• Authors of publication: Cai, L; Li, Y; Yu, C; Ji, H; Liu, Y; Liu, S
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2009
• Journal volume: 362
• Pages of publication: 2895 - 2899
• a: 12.2742 ± 0.0009 Å
• b: 20.5699 ± 0.0015 Å
• c: 20.9526 ± 0.0015 Å
• α: 90°
• β: 90.436 ± 0.001°
• γ: 90°
• Cell volume: 5289.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No