Information card for entry 7043286

Structure parameters

• Formula: C114 H180 N9 Na O44 V12
• Calculated formula: C114 H180 N9 Na O44 V12
• SMILES: [V]1234([O]56[V]789([O]%10%11[V]%12%13%14(=O)[O]2([Na]2%155%10[O]5%10[V]%16%17%18([O]%19[V]%20%21%22([O]([V]%23%245([O]52[V]2%25%26(=O)[O]%15%16CC%15(NC(=O)c%16ccccc%16)C[O]%17[V]%16([O]%25C%15)(O%20)(O[V]%15([O]%23CC(C[O]2%15)(NC(=O)c2ccccc2)C5)([O]%18%21%24%26%16)(O%22)=O)=O)=O)CC(NC(=O)c2ccccc2)(C%19)C%10)=O)=O)CC2(NC(=O)c5ccccc5)C[O]3[V]35([O]%13C2)(O[V]2%10([O]1CC(C[O]82)(NC(=O)c1ccccc1)C6)([O]49%145[V]1([O]7CC(C[O]%121)(NC(=O)c1ccccc1)C%11)(O3)(O%10)=O)=O)=O)=O)=O.C(C[N+](CCCC)(CCCC)CCCC)CC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Syntheses and post-functionalization of tri-substituted polyalkoxohexavanadates containing tris(alkoxo) ligands
• Authors of publication: Wei, Yongge; Xiao, Zicheng; Hu, Xunliang; Hu, Xiaokang; Huang, Bo; Cheng, Min; Wu, Pingfan; Lin, Xinjun
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 17.3307 ± 0.0007 Å
• b: 17.3855 ± 0.0008 Å
• c: 32.3235 ± 0.0012 Å
• α: 90.823 ± 0.003°
• β: 100.203 ± 0.004°
• γ: 119.45 ± 0.005°
• Cell volume: 8287.9 ± 0.7 ų
• Cell temperature: 106.6 K
• Ambient diffraction temperature: 106.6 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1375
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1682
• Weighted residual factors for all reflections included in the refinement: 0.1935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No