Information card for entry 4345822

Structure parameters

• Formula: H66 K8 Na4 O105 W22
• Calculated formula: K7.8 Na4 O99.8 W22
• SMILES: [W]123(O[W]456(O[W]789(=O)O[W]%10(O4)(=O)(O[W]4%11(O9)(=O)[O]9%12[W]%13%14%15([O]3[W](O%10)(O2)(=O)(=O)O[W]9(O4)(O[W]%12(O%11)(=O)(O%15)O[W]23(O8)(O[W](O6)(=O)(O1)([O]%132)O[W]124(=O)O[W]689([O]%10%11[W]%12%13([O]%15[W]%16%17(O[W]%18%19(O[W]%20%21(=O)(O[W]%22(O%18)(=O)(O[W]%11(O%21)(=O)(O[W]%10(O[W]%15(O%22)(O%17)(=O)=O)(O8)(=O)O%13)O6)[O]%19%20)O1)(=O)O[W](O2)(=O)(O%16)([O]4%12)O3)(=O)=O)(O9)=O)=O)=O)(=O)O%14)=O)[O]57)=O)(=O)=O.[K+].[K+].[K+].[K+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[K+].[K+].[K+].[K+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Coding the Assembly of Polyoxotungstates with a Programmable Reaction System.
• Authors of publication: Ruiz de la Oliva, Andreu; Sans, Victor; Miras, Haralampos N.; Long, De-Liang; Cronin, Leroy
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 5089 - 5095
• a: 40.2229 ± 0.0016 Å
• b: 12.7409 ± 0.0005 Å
• c: 19.5968 ± 0.0008 Å
• α: 90°
• β: 112.856 ± 0.001°
• γ: 90°
• Cell volume: 9254.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No