Information card for entry 4325858

Structure parameters

• Formula: C41.5 H126.2 Er K1.3 N8.3 Na3.2 O117.1 P2 W22
• Calculated formula: C20 Er K N4 Na2 O96 P2 W22
• SMILES: [W]1234(O[W]567(O[W]89%10(O[W]%11%12%13(O[W]%14%15%16(O[W]%17%18%19(=[O][Er]%20%21%22([O]=[W]%23%24%25(O[W]%26%27(=[O]%20)(O[W]%20%28%29([O]%30%26[W]%26(O[W]%31%32([O]%33[W]%34(O[W]%35%36([O]%37%23[W](O[W]%23%38(O%20)(=O)[O]%20([W](O%34)(=O)(O%35)(O[W]%20(O%31)(O%26)(=O)O%38)O%23)=P%30%33%37)(O%28)(O%36)(=O)O%25)(O%24)=O)(O%32)(=[O]%22)=O)(=O)=[O]%21)(=O)(O%27)O%29)=O)=O)=O)([O]=3)([O]=[W]3%20(O[W]%21(=O)(O[W]([O]%12%14P(=[O]4%20)([O]4%18[W](O%11)(O%19)(=O)(O8)O[W]4(O5)(=O)(O1)O%17)[O]79%21)(O3)(=O)(O%15)O%13)(O6)O%10)(O2)=O)[O]=%16)=O)=O)=O)=O)=O)=O.[K+].[Na+].[Na+].[O-]C(=O)[C@H]1NCCC1.O.O.O.[O-]C(=O)[C@H]1NCCC1.[O-]C(=O)[C@H]1NCCC1.O.[O-]C(=O)[C@H]1NCCC1.O.O.O.O.O.O
• Title of publication: Enantioselective Resolutions and Circular Dichroism Studies of Lanthanide-Containing Keggin-Type [Ln(PW11O39)2]11- Polyoxometalates
• Authors of publication: Haruo Naruke; Jun Iijima; Takanobu Sanji
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7535 - 7539
• a: 12.8505 ± 0.0005 Å
• b: 13.2454 ± 0.0006 Å
• c: 19.6811 ± 0.0008 Å
• α: 103.768 ± 0.0011°
• β: 92.8707 ± 0.001°
• γ: 97.5486 ± 0.0011°
• Cell volume: 3213.9 ± 0.2 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 9
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No