Information card for entry 4509692

Structure parameters

• Formula: C72 H108 As18 Cu9 Mo18 N48 O96
• Calculated formula: C72 H96 As18 Cu9 Mo18 N48 O96
• SMILES: c1[n](cc[nH]1)[Cu]([n]1c[nH]cc1)([n]1cc[nH]c1)([n]1cc[nH]c1)[O]=[Mo]123([O]45[As]6O[As]7[O]89[Cu]%10%11%124[O]41[As]1O[As]%13[O]%14%11[Mo]8(O[Mo]8%14([O]%10([As](O6)O7)[Mo]4(O3)(=O)(=O)O8)(=O)=[O][Cu]([n]3c[nH]cc3)([n]3c[nH]cc3)([n]3c[nH]cc3)[n]3c[nH]cc3)(=O)(=O)O[Mo]39(O[Mo]5(=O)(=O)(O2)[O]%123[As](O%13)O1)(=O)=[O][Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1)=O.[O]123[As]4O[As]5[O]67[Cu]89%102[O]2([As](O5)O4)[Mo]45([O]%118[As]8O[As]%12[O]%139[Mo]1(=O)(O[Mo]13([O]%10([As](O%12)O8)[Mo]6(O[Mo]7%11(O5)(=O)=O)(O1)(=O)=O)(=O)=O)(O[Mo]2%13(O4)(=O)=O)=O)(=O)=O.O.c1[n](cc[nH]1)[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[O]=[Mo]123([O]45[As]6O[As]7[O]89[Cu]%10%11%124[O]4([As](O6)O7)[Mo]6([O]1%10[As]1O[As]7[O]%10%11[Mo]8(O[Mo]4%10(O6)(=O)=[O][Cu]([n]4c[nH]cc4)([n]4c[nH]cc4)([n]4c[nH]cc4)[n]4c[nH]cc4)(=O)(=O)O[Mo]49([O]%12([As](O7)O1)[Mo]5(O4)(=O)(=O)O3)(=O)=[O][Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1)(O2)(=O)=O)=O.O.O.O.O.O
• Title of publication: Three Hybrid Organic−Inorganic Assemblies Based on Different Arsenatomolybdates and CuII−Organic Units
• Authors of publication: Li, Lili; Liu, Bin; Xue, Ganglin; Hu, Huaiming; Fu, Feng; Wang, Jiwu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5206
• a: 22.7883 ± 0.0016 Å
• b: 22.7883 ± 0.0016 Å
• c: 9.3807 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4218.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No