Information card for entry 4105914

Structure parameters

• Formula: H7 I11 K4 O38 V2
• Calculated formula: H7 I11 K4 O38 V2
• SMILES: [K+].[K+].[K+].[K+].[V](OI(=O)=O)(OI(=O)=O)(OI(=O)=O)(OI(=O)=O)(OI(=O)=O)=O.[V](OI(=O)=O)(OI(=O)=O)(OI(=O)=O)(OI(=O)=O)(OI(=O)=O)=O.I(=O)(O)=O.O.O.O
• Title of publication: Explorations of New Second-Order Nonlinear Optical Materials in the Potassium Vanadyl Iodate System
• Authors of publication: Chuan-Fu Sun; Chun-Li Hu; Xiang Xu; Bing-Ping Yang; Jiang-Gao Mao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5561 - 5572
• a: 7.43 ± 0.002 Å
• b: 7.801 ± 0.003 Å
• c: 16.053 ± 0.006 Å
• α: 97.207 ± 0.003°
• β: 99.73 ± 0.006°
• γ: 91.882 ± 0.005°
• Cell volume: 908.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No