Information card for entry 4030719

Structure parameters

• Formula: C60 H147 N5 O42 W12
• Calculated formula: C60 N5 O42 W12
• SMILES: C(CC)[N+](CCC)(CCC)CCC.C(CC)[N+](CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.O=[W]123O[W]45(O[W]678([O]9[W]%10%11(=O)(O[W]9(=O)(O7)(O2)O[W]27(O3)([O]3[W]9%12(O[W](=O)(O1)(O5)O[W]1(O9)(=O)O=[W](=O)(O[W](O4)(=O)(O8)O1)(O[W]3(O%10)(=O)(O2)O%12)O%11)(=O)O7)=O)O6)=O)=O.O.C(CC)[N+](CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.O
• Title of publication: Structure of an hydrated tetrapropylammonium polytungstate H3W12O40[N(C3H7)4]5.2H2O
• Authors of publication: Seguin, L.; Gerand, B.; Nowogrocki, G.
• Journal of publication: European Journal of Solid State and Inorganic Chemistry
• Year of publication: 1995
• Journal volume: 32
• Pages of publication: 181 - 194
• a: 20.24 ± 0.01 Å
• b: 20.24 ± 0.01 Å
• c: 46.88 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 19205 ± 18 ų
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No