Information card for entry 4511889

Structure parameters

• Formula: C10 H93 Ce2 K3 N4 Na10 O155 Se4 W35
• Calculated formula: C10 H35 Ce2 K2.1 N4 Na3.4 O141.5 Se4 W35
• SMILES: [W]12345O[W]678([O]9%10[W]%11%12(O7)(O[W]7%13%14([O]%15[W]%16(=[O][Ce]%17%18%19%20([O]=[W]%21%22(O%16)([O]([W]%16(=O)(O[W]%23%24(=[O][Ce]%25%26%27%28%29([O]=C(O%29)C)([O]=[W]%29%30%31([O]=[Se]%32[O]%33[W]%34%35%36(O[W]%37%38%39([O]%40%32[W](O[W]%32%40(O[W](O[W]%40(O[W]%41%42%43(O[W]%44%45([O]%46[W]%47(O[W]%48%49([O]%50[W]%51%52(O[W]%53%54%55(O[W]%56%57%58(O[W]%59%60(O%23)(O[W](=O)(O%53)([O]%54=[Se]%23[O]%53[W](O[W](=[O]%25)([O]%56%59%23)(O%60)(=O)O%57)(=[O]%26)(O[W]%53(O%55)(O[W]([O]%41=[Se]%46%50)(O%42)(O[W](O%47)(O%52)(O%44)=O)(O%51)=O)(=O)O%58)(O%43)=O)(O%24)O%48)=O)=O)=O)(=O)O%49)(=[O]%18)=O)(=[O]%20)(=O)O%45)(O%40)=O)=O)(=[O]%27)(O%32)=[O]%19)(O%31)(O[W](O%29)(O%35)(=O)O%38)=O)(O%37)=O)(O[W](O[W]%33(O%30)(=O)(=[O]%28)O%36)(O%34)(O5)=O)(=O)(O4)O%39)=O)=O)=O)([O]=2)[OH2])(O[W]9(=O)(O6)(O%11)O%16)=[O]%17)(O%22)O[W](O%13)(O%12)(O%21)=O)=[Se]%10%15)=O)([O]=1)([OH2])[OH2])(O[W](O7)(O8)(O3)=O)(O%14)=O)=O)=O)=O.[K+].[K+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C
• Title of publication: Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Different Metal Units and SeO32‒Heteroanion Templates
• Authors of publication: Chen, Wei-Chao; Yan, Li-Kai; Wu, Cai-Xia; Wang, Xin-Long; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5099
• a: 19.4192 ± 0.0013 Å
• b: 19.9929 ± 0.0013 Å
• c: 26.9568 ± 0.0017 Å
• α: 70.225 ± 0.001°
• β: 70.385 ± 0.001°
• γ: 63.681 ± 0.001°
• Cell volume: 8611.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No