Information card for entry 4106439

Structure parameters

• Formula: C84 H84 As10 Br2 N8 O60 V16
• Calculated formula: C84 H84 As10 Br2 N8 O60 V16
• SMILES: c1(ccccc1)[As]12O[V]34([O]5[V]6(=O)(O1)O[As]1(c7ccccc7)[O]7[V]89%10(O[V]%11(O8)(O9)([O]2[V]289(O[V]%12(O2)(O8)(=O)[O]2[V]8%13(O[V]%14([O]([As]%15(c%16ccccc%16)O[V]%16(=O)([O]4[As]45(c5ccccc5)[O]%16[V](=O)(O1)(O%15)[O]64)O[As](O3)(c1ccccc1)[O]%12%13)[V]134(O[V]7(=O)(O1)(O3)[O]%10[As]1(c3ccccc3)O[V]35([O]6[V]7(=O)(O[As](c%10ccccc%10)(O5)[O]%144)O[As]2(c2ccccc2)O[V]24(=O)[O]5[V](=O)(O[As](c%10ccccc%10)(O2)[O]%119)([O]3[As]65(c2ccccc2)[O]74)O1)=O)=O)(O8)=O)=O)=O)=O)=O)=O.N#CC.N#CC.N(CC)(CC)CC.[Br-].C(C)#N.N#CC.N#CC.N#CC.N(CC)(CC)CC.O.[Br-]
• Title of publication: From Platonic Templates to Archimedean Solids: Successive Construction of Nanoscopic {V16As8}, {V16As10}, {V20As8}, and {V24As8} Polyoxovanadate Cages
• Authors of publication: Lei Zhang; Wolfgang Schmitt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11240 - 11248
• a: 17.151 ± 0.003 Å
• b: 17.537 ± 0.003 Å
• c: 26.583 ± 0.008 Å
• α: 90°
• β: 126.43 ± 0.02°
• γ: 90°
• Cell volume: 6433 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1271
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No