Information card for entry 7025301

Structure parameters

• Formula: C12 H62 Cu3 N12 Na O46 P W11
• Calculated formula: C12 H48 Cu3 N12 Na O46 P W11
• SMILES: [W]1234(=O)O[W]567(=O)O[W]8(O[W]9%10(O[W]%11(=O)(O1)(=O)O[W]1%12(=O)(O[W]%13%14(O[W]%15(O1)(=O)(O5)[O]16[W]5(=O)(O[W]6(O%13)(O[W]([O]9P1(=[O]%146)[O]3%11%12)(=O)(O5)(O%10)O8)(=O)=O)(O%15)O7)(=O)=O)O2)(=O)=O)(O4)=O.[Na+].[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cu]12([NH2]CC[NH2]1)([NH2]CC[NH2]2)[OH2].[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.O.O.O.O.O
• Title of publication: Controlling the synthesis of novel chiral polyoxometalate-based compounds and racemic compounds from the same system.
• Authors of publication: Zhang, Yi; Zhang, Ling; Hao, Zhaomin; Luo, Fang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 7012 - 7016
• a: 11.271 ± 0.005 Å
• b: 12.335 ± 0.005 Å
• c: 12.863 ± 0.005 Å
• α: 101.799 ± 0.005°
• β: 110.596 ± 0.005°
• γ: 108.659 ± 0.005°
• Cell volume: 1481.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No