Information card for entry 4329051

Structure parameters

• Formula: C40 H48 N8 Na2 O56 P W12 Zn
• Calculated formula: C40 H32 N8 Na2 O56 P W12 Zn
• SMILES: c1cc(ccn1=[O][Zn]([O]=n1ccc(cc1)c1ccn(cc1)=O)([O]=n1ccc(cc1)c1ccn(cc1)=O)([O]=n1ccc(cc1)c1ccn(cc1)=O)([OH2])[OH2])c1ccn(cc1)=O.O=[W]1234O[W]567(=O)O[W]89([O]%10%11[P]%12%13%14%15[O]%16%17[W]%18%19%20(O2)([O]3%12[W]23(=O)(O[W]%12%21%11(O[W]%11%22%10(O8)(=O)[O]8%13[W]%10%13(=O)(O[W]%16(O%19)(=O)(O5)(O[W]5%17(O%18)(O[W]8(=O)(O[W](=O)(O%12)(O5)(O2)[O]%153%21)(O%10)O%11)=O)[O]7%14%13)(O%22)O6)(=O)O9)(O4)O%20)=O)(O1)=O.[Na+].O.O.O.O.[Na+]
• Title of publication: Metal-Organic Frameworks with Phosphotungstate Incorporated for Hydrolytic Cleavage of a DNA-Model Phosphodiester
• Authors of publication: Qiuxia Han; Lejie Zhang; Cheng He; Jiangyang Niu; Chunying Duan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5118 - 5127
• a: 11.9039 ± 0.0007 Å
• b: 12.0321 ± 0.0007 Å
• c: 13.2106 ± 0.0008 Å
• α: 91.959 ± 0.003°
• β: 96.98 ± 0.003°
• γ: 95.566 ± 0.002°
• Cell volume: 1867.24 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2599
• Weighted residual factors for all reflections included in the refinement: 0.265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No