Information card for entry 4501523

Structure parameters

• Formula: C80 H134 N40 Na6 O76 W12
• Calculated formula: C80 H100 N40 Na6 O76 W12
• SMILES: CC12N3C(=O)N4C2(C)N2C(N1CN1C5(C)C6(C)N(C(N5C3)=O)CN3C5(C)C7(C)N(C3=O)CN3C8(C9(C)N(CN%10C%11(C(C)(N(C2)C%10=O)N(C4)C(N%11CN9C3=O)=O)C)C(N8CN7C(N5CN6C1=O)=O)=O)C)=O.CC12N3C(=O)N4C2(C)N2C(N1CN1C5(C)C6(C)N(C(N5C3)=O)CN3C5(C)C7(C)N(C3=O)CN3C8(C9(C)N(CN%10C%11(C(C)(N(C2)C%10=O)N(C4)C(N%11CN9C3=O)=O)C)C(N8CN7C(N5CN6C1=O)=O)=O)C)=O.[W]12345(O[W]6789([O]2[W]2(=O)(O[W]%10%11%12(O[W]%13%14(=O)(O[W]%15%16%17(O[W]%18%19([O]1%15)([O]%17[W]1%15(O%16)([O]%16[W]%17(=O)([O]1[W]%16([O]%11%13)(O%14)(O%17)(=O)O%12)(O%15)O[W]1(O[W](O%10)(=O)([O]71)(=O)O9)(=O)(O%18)O8)(=O)O%19)(=O)O3)(=O)O4)O2)=O)(O6)O5)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Construction of Train-Like Supramolecular Structures from Decamethylcucurbit[5]uril and Iso- or Hetero-Keggin-Type Polyoxotungstates
• Authors of publication: Lin, Jing-Xiang; Lü, Jian; Yang, Hong-Xun; Cao, Rong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1966
• a: 15.097 ± 0.003 Å
• b: 32.092 ± 0.006 Å
• c: 14.403 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6978 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 59
• Hermann-Mauguin space group symbol: P m m n :2
• Hall space group symbol: -P 2ab 2a
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2161
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No