Information card for entry 7025303

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[W]5(=O)(O[W]67(O[W]89%10([O]%11%12[W]%13(O[W]%14%15%16(O[W]%17(=O)([O]%18%14[W](O[W]%14(O1)([O]([W](=O)(O%16)(=O)(O%14)O%13)P%12%18=[O]26)(=O)=O)(O%15)(O3)(O%17)=O)(O8)O7)=O)(O[W]%11(=O)(O9)(O5)=O)(O%10)=O)=O)(=O)O4)=O)=O.[Na+].[Cu]12([NH2]CC[NH2]1)([NH2]CC[NH2]2)[OH2].[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cu]12([NH2]CC[NH2]2)([NH2]CC[NH2]1)[OH2].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: 11.2502 ± 0.0009 Å
• b: 12.3024 ± 0.0009 Å
• c: 12.8371 ± 0.0017 Å
• α: 101.784 ± 0.001°
• β: 110.573 ± 0.001°
• γ: 108.701 ± 0.001°
• Cell volume: 1471.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No