Information card for entry 4325859

Structure parameters

• Formula: C41.5 H124.2 K1.3 N8.3 Na3.2 O116.1 P2 Pr W22
• Calculated formula: C20 K0.7 N4 Na0.5 O98.5 P2 Pr W22
• SMILES: C(=O)([C@@H]1CCCN1)[O-].C(=O)([C@@H]1CCCN1)[O-].[K+].O.O=C([C@H]1NCCC1)[O-].O.[Na+].O1[W]234(=O)=[O][Pr]56789([O]=[W]%10%11%12(=O)O[W]%13%14(O[W]%151(=O)O[W]1%16(O[W]%17(O2)([O]2P%18(=[O]%12[W]%12(=O)(O[W]2(O%17)(O[W]2%17(O%12)(=O)[O]%12%18[W](O%10)(O%14)(=O)(O%17)O[W]%12(O1)(O2)(=O)O%15)(=O)O%16)(O%11)=[O]8)[O]3%13)(=[O]5)=O)=O)(O4)=O)[O]=[W]123([O]4P58=[O][W]%10%11%12(O[W]%13%14([O]5[W]5(O[W]%154(O1)(O[W]14(O5)([O]58[W]8(O1)(O[W](O2)(O%15)(=O)O[W](O%11)(O8)(O[W](=[O]7)(=O)(O3)O%12)=O)(=O)O[W]5(O%14)(O%10)(=O)O4)=O)=O)(=[O]6)(O%13)=O)(=O)=[O]9)=O)=O.O.O.O.O.O.O=C([C@H]1NCCC1)[O-].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: 12.8544 ± 0.0003 Å
• b: 13.2986 ± 0.0003 Å
• c: 19.7777 ± 0.0005 Å
• α: 103.66 ± 0.0007°
• β: 92.6904 ± 0.0007°
• γ: 97.6256 ± 0.0007°
• Cell volume: 3245.46 ± 0.13 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: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No