Information card for entry 7215727

Structure parameters

• Formula: B20 H22 K8 O57 V6
• Calculated formula: B20 K8 O57 V6
• SMILES: [B]123OB([O-])O[B]45[O]1[B]1([O-])[O]6[B]7(OB([O-])O[B]86[O]6[V]9%10(=O)[O]%11[B]%12%13OB([O-])O[B]%14%15O[B]%16%17[O]%18[V]%19(=O)([O]%20[B]%21(OB([O-])O[B](O8)([O]1%21)[O]1[V]86(=O)[O]6[B]%21%22OB([O-])O[B]([O]%108)([O]%21[B]([O-])([O]%16[B](OB([O-])O%17)(O%22)[O]%19[V]%2016=O)[O]%13%14)O%12)O4)[O]5[V]1%18(=O)[O]%15[V]%11([O]79)(=O)[O]31)O2.[K+].[K+].[K+].[K+].O.O.O.O.[K+].[K+].[K+].[K+].O.O.O
• Title of publication: A series of new 3-D boratopolyoxovanadates containing five types of [KxOy]n building units
• Authors of publication: An, Litao; Zhou, Jian; Xiao, Hong-Ping; Liu, Xing; Zou, Huahong; Pan, Chun-Yang; Liu, Meihua; Li, Jianhui
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 4236
• a: 12.678 ± 0.012 Å
• b: 12.682 ± 0.012 Å
• c: 15.44 ± 0.014 Å
• α: 90°
• β: 96.706 ± 0.01°
• γ: 90°
• Cell volume: 2465 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No