Information card for entry 4001858

Structure parameters

• Formula: B18 H6 O60 V12
• Calculated formula: B18 H6 O60 V12
• SMILES: [B]123[O]4[V]56(=O)[O]7[B]89O[B]4([O]4[V]%10%11(=O)[O]%12[V]%13%14([O]%11[B]%11%15[O]%16[B]%17([O]%13[V]%13%18(=O)[O]%19[B]%20%21[O]%22[V]%23%24(=O)[O]%25[V]%26([O]%23[B]%23%27[O]([B]([O]6%28)(O1)OB(O%23)O)[V]16(=O)[O]%23[B]%26([O]%24[B]([O]%13[V]%23([O]6[V]4%12([O]31)=O)([O]%14%18)=O)(O%20)OB(O%28)O)O%27)([O]5[V]17([O]([B](OB(O9)O)(O%11)[O]8%10)[V]3%16(=O)[O]([V]%22%25([O]13)=O)[B]%19(O%17)OB(O%21)O)=O)=O)OB(O%15)O)=O)OB(O2)O
• Title of publication: 3D Open-Framework Vanadoborate as a Highly Effective Heterogeneous Pre-catalyst for the Oxidation of Alkylbenzenes
• Authors of publication: Chen, Hong; Deng, Youqian; Yu, Zhengbao; Zhao, Huishuang; Yao, Qingxia; Zou, Xiaodong; Bäckvall, Jan-E.; Sun, Junliang
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 5031
• a: 18.9594 ± 0.0004 Å
• b: 18.5495 ± 0.0003 Å
• c: 19.4909 ± 0.0004 Å
• α: 90°
• β: 94.065 ± 0.002°
• γ: 90°
• Cell volume: 6837.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No