Information card for entry 1508161

Structure parameters

• Common name: citrate tungsten complex
• Formula: C66 H108 N22 O67 W6
• Calculated formula: C66 H74 N22 O67 W6
• SMILES: [W]12(OC(C(=O)O1)(CC(=O)O2)CC(=O)[O-])(=O)(=O)O[W]12(OC(C(=O)O1)(CC(=O)O2)CC(=O)[O-])(=O)=O.[W]12(OC(C(=O)O2)(CC(=O)O1)CC(=O)[O-])(=O)(=O)O[W]12(OC(C(=O)O1)(CC(=O)O2)CC(=O)[O-])(=O)=O.[W]12(OC(C(=O)O1)(CC(=O)O2)CC(=O)[O-])(=O)(=O)O[W]12(OC(C(=O)O1)(CC(=O)O2)CC(=O)[O-])(=O)=O.O.O.O.O.O.O.O.O.O.[nH]1cc[nH+]c1.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.[NH4+].[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.[nH]1cc[nH+]c1.[NH4+]
• Title of publication: Hydrogen bonding-controlled assemblies of polymeric and octanuclear tungsten citrates
• Authors of publication: Zhanga, Rong-Hua; Zhoua, Xin-Wen; Xiaoa, Shu-Zhang; Zhou, Zhao-Hui
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 391
• Pages of publication: 224 - 228
• a: 30.1474 ± 0.0007 Å
• b: 17.703 ± 0.0005 Å
• c: 19.9701 ± 0.0003 Å
• α: 90°
• β: 92.278 ± 0.002°
• γ: 90°
• Cell volume: 10649.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No