Information card for entry 1507778

Structure parameters

• Formula: C20 H100 N10 O88 P2 W22 Zr
• Calculated formula: C4 H16 N2 O82 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%16(O[W]%17(O[W]%18%19(O[W]%20%21%22(O[Zr]%23%24%25(O[W]%26%27%28(O[W]%29%30(O[W]%31%32%33(O[W]%34%35%36(O[W]%37%38%39(O[W]%40%41(O[W]%42(O%37)(=O)(O[W]%37%43(O[W]%44(O[W](O%37)(O%34)(O%38)(=O)[O]%36%39=P([O]%42%43)([O]%27%41[W](O%31)(O%40)(=O)(O%35)O%28)[O]%30%33%44)(O%32)(O%29)=O)(O%23)=O)O%25)(=O)O%26)=O)=O)=O)(O%24)=O)=O)(O%15)(O%11)O[W]%111(O%20)([O]%21=P([O]9%13[W](O%12)(=O)(O4)(O%10)O%11)([O]%16%17%19)[O]37[W](O5)(O%18)(O%22)(=O)O2)=O)=O)(O%14)=O)(O6)(O8)=O)=O)=O)=O)=O)=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: 12.25 ± 0.001 Å
• b: 20.527 ± 0.002 Å
• c: 20.938 ± 0.003 Å
• α: 90°
• β: 90.43 ± 0.01°
• γ: 90°
• Cell volume: 5264.8 ± 1 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: 0.0576
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No