Information card for entry 4001858

Structure parameters

• Formula: B18 H6 O60 V12
• Calculated formula: B18 H6 O60 V12
• SMILES: [V]123(=O)[O]4[V]56([O]7[V]89(=O)[O]%10[B]%11%12O[B]%13%14[O]8[V]8([O]%15[V]%16%17(=O)[O]%18[V]%15([O]2[B]2%15[O]%19[B]%18(OB(O%15)O)O[B]%15%18[O]%17[B]%17([O]%20[V]%21(=O)([O]%13[B]([O]8%16)(OB(O%14)O)O%17)[O]%12[V]8%12([O]%13[V]%14%16(=O)[O]8[B]%10(O[B]87OB(O[B]4(O[B]47[O]1[B](OB(O4)O)([O]1[V]4%19(=O)[O]%15[V]%20([O]%21%12)([O]4[V]%131([O]%147)=O)=O)O2)[O]%168)O)OB(O%11)O)=O)OB(O%18)O)([O]35)=O)([O]69)=O)=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