Information card for entry 7206810

Structure parameters

• Formula: C40 H40 N8 O40 Si W12
• Calculated formula: C40 H40 N8 O40 Si W12
• SMILES: [W]1234(O[W]567(=O)O[W]89(O1)(O[W]1%10%11(O[W]%12%13%14(O[W]%15(=O)(O2)(O1)O[W]12(=O)(O[W]%16%17(O[W]%18(O%12)(=O)(O1)[O]2%17[Si]([O]%11%14%15)([O]12[W]%11(O[W]1(O[W]2(O8)(O%10)(=O)O%11)(O5)(O%16)=O)(O%13)(=O)O%18)[O]479)(=O)O6)O3)=O)=O)=O)=O.c1c(ccc(C[n+]2c[nH]cc2)c1)c1ccc(C[n+]2cc[nH]c2)cc1.c1c(c2ccc(cc2)Cn2c[nH+]cc2)ccc(c1)C[n+]1cc[nH]c1
• Title of publication: Study of a hydrothermal reaction system of copper, imidazole and polyoxometalates: selective assembly of a 3D porous metal–organic pseudo-rotaxane framework and encapsulation of polyoxometalate clusters
• Authors of publication: Pang, Hai-jun; Ma, Hui-yuan; Peng, Jun; Zhang, Chun-jing; Zhang, Peng-peng; Su, Zhong-min
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 7079
• a: 11.226 ± 0.005 Å
• b: 15.635 ± 0.005 Å
• c: 18.927 ± 0.005 Å
• α: 90.957 ± 0.005°
• β: 93.269 ± 0.005°
• γ: 104.534 ± 0.005°
• Cell volume: 3209 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No