Information card for entry 4340931

Structure parameters

• Formula: C6 H80 Ce2 N3 Na7 O102 W22
• Calculated formula: C6 H16 Ce2 N3 Na0.5 O85 W22
• SMILES: C[NH2+]C.C[NH2+]C.C[NH2+]C.[O]12[Ce]3456([O]=[W]789%10[O]%11[W]%12%13%14(=[O][Ce]%15%16%17([O]4[W]2%11(O[W]24%11(O[W]%18%19%20(O[W]%21%22(=O)(O[W]%23(O[W](O%13)([O]9%21%23)(O%22)(O%10)=O)(O7)(O[W]7(O[W]1(O2)(=[O]3)([O]87)=O)(=O)(O%20)=O)=O)O[W](O%18)(=O)([O]4%19)(O%14)O%11)=O)=O)(O%12)=O)([O]1[W]23(O[W]47([O]3[W]389([O]%10[W]%11%12(=[O]6)(O[W]1%10(O[W]16(=O)(O[W]%10%13(O[W]%14%18(=O)(O[W]%19(O[W](=O)(O%11)([O]8%14%19)(O%18)O9)(O3)(O4)=O)O[W](O%10)(=O)([O]1%13)(O%12)O6)(=O)O7)O2)([O]5%17)=O)=O)=[O]%15)(=O)=O)(=[O]%16)=O)([OH2])([OH2])[OH2])=O)([OH2])([OH2])[OH2].[Na+].O.O.O
• Title of publication: pH-controlled and sulfite anion-directed assembly of a family of cerium(III)-containing polyoxotungstates clusters.
• Authors of publication: Chen, Wei-Chao; Wang, Xin-Long; Jiao, Yan-Qing; Huang, Peng; Zhou, En-Long; Su, Zhong-Min; Shao, Kui-Zhan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9486 - 9497
• a: 71.433 ± 0.009 Å
• b: 12.8889 ± 0.0016 Å
• c: 38.595 ± 0.005 Å
• α: 90°
• β: 105.632 ± 0.003°
• γ: 90°
• Cell volume: 34220 ± 8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No