Information card for entry 7044865

Structure parameters

• Formula: C58 H98 Cl2 N8 O19 V6
• Calculated formula: C58 H98 Cl2 N8 O19 V6
• SMILES: c1(ccc(cc1)c1cn(CC23C[O]4[V]567([O]([V]89%10([O](C2)[V]2%114([O]4%1258[V]5([O]8[V]4(O6)([O]4[V]%12(O7)([O]5CC(Cn5cc(c6ccc(cc6)Cl)nn5)(C8)C4)(=O)O2)(O9)=O)(O%11)(=O)O%10)=O)=O)C3)=O)nn1)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Diversified polyoxovanadate derivatives obtained by copper(i)-catalysed azide-alkyne cycloaddition reaction: their synthesis and structural characterization.
• Authors of publication: Jia, Hongli; Li, Qi; Bayaguud, Aruuhan; Huang, Yichao; She, Shan; Chen, Kun; Wei, Yongge
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 577 - 584
• a: 10.2078 ± 0.0004 Å
• b: 20.8402 ± 0.001 Å
• c: 16.9703 ± 0.0009 Å
• α: 90°
• β: 91.971 ± 0.004°
• γ: 90°
• Cell volume: 3608 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No