Information card for entry 7118315

Structure parameters

• Formula: C68 H176 Br3 Cr Mo6 N6 O31
• Calculated formula: C69 H170 Br3 Cr Mo6 N6 O31
• SMILES: O=[Mo]123(O[Mo]45([O]62[Cr]2789[OH]%10[Mo]%11(O[Mo]%12([O]2([Mo](=O)(=O)(O4)(O%12)[OH]59)CC([NH3+])(CC)C6)([O]8%11)(=O)=O)(=O)(=O)O[Mo]%10(=O)([O]17)(=O)O3)(=O)=O)=O.[NH4+].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.C(C)CC[N+](CCCC)(CCCC)CCCC.C(CC)C[N+](CCCC)(CCCC)CCCC.O.O.[Br-].[Br-].O.[Br-].O.O.O.O.O
• Title of publication: The proton-controlled synthesis of unprecedented diol functionalized Anderson-type POMs.
• Authors of publication: Zhang, Jiangwei; Li, Qi; Zeng, Mengyan; Huang, Yichao; Zhang, Jin; Hao, Jian; Wei, Yongge
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2378 - 2381
• a: 24.0231 ± 0.0005 Å
• b: 15.1457 ± 0.0004 Å
• c: 28.6632 ± 0.0007 Å
• α: 90°
• β: 95.967 ± 0.002°
• γ: 90°
• Cell volume: 10372.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No