Information card for entry 7227483

Structure parameters

• Formula: C22 H37 Cu N8 O42 P W12
• Calculated formula: C22 H32 Cu N8 O42 P W12
• SMILES: O=[W]1234[O]56[W]78(O[W]9%10%11([O]%12%13=P%145[O]5%15[W]%16%17%18(O[W]%19%13(O[W]%13%12(O9)(O[W]6(O7)(O[W]5(O%16)(O[W]%15(O1)(O[W]15([O]6%14[W](O%19)(O1)(O[W]6(O8)(O5)(O%11)=O)(O%18)=O)(O4)=O)(O%17)=O)(O%13)=O)(O3)=O)=O)(O%10)=O)=O)=O)(O2)=O.[Cu]([OH2])([n]1[nH]c(c(c1C)Cc1c([nH]nc1C)C)C)([n]1[nH]c(c(c1C)Cc1c(n[nH]c1C)C)C)[OH2]
• Title of publication: Using a flexible bis(pyrazol) ligand to construct four new Keggin-based compounds: syntheses, structures and properties
• Authors of publication: Tian, Aixiang; Ni, Huaiping; Ji, Xuebin; Tian, Yan; Liu, Guocheng; Ying, Jun
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 5774
• a: 11.3926 ± 0.001 Å
• b: 28.008 ± 0.002 Å
• c: 17.0586 ± 0.0014 Å
• α: 90°
• β: 95.775 ± 0.002°
• γ: 90°
• Cell volume: 5415.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No