Information card for entry 4305901

Structure parameters

• Formula: C24 H23 N6 O41 P W12
• Calculated formula: C24 H23 N6 O41 P W12
• SMILES: [W]1234(=O)[O]56[W]78(O[W]95(=O)(O[W]5%10%11([O]%12%13[W]%14%15(O[W]%16%17%18(O[W]%19%20([O]%21%22[W](O[W]%21(O[W]%21(=O)(O[W]([O]%16%21=P6%13%22)(O[W]%12(O5)(O2)(=O)O%15)(=O)(O4)O%18)(O%17)O8)(O%20)(=O)O7)(O%19)(O%10)(=O)O9)(O%14)=O)=O)(O%11)=O)=O)O3)(O1)=O.n1cccc(c1)c1[nH+]c2c([nH]1)cccc2.n1cc(ccc1)c1[nH+]c2c([nH]1)cccc2.O
• Title of publication: New Optical Supramolecular Compound Constructed from a Polyoxometalate Cluster and an Organic Substrate
• Authors of publication: Yi-Ming Xie; Qi-Sheng Zhang; Zhen-Guo Zhao; Xiao-Yuan Wu; Shan-Ci Chen; Can-Zhong Lu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8086 - 8090
• a: 13.053 ± 0.002 Å
• b: 17.422 ± 0.004 Å
• c: 13.2817 ± 0.0015 Å
• α: 90°
• β: 114.184 ± 0.002°
• γ: 90°
• Cell volume: 2755.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No