Information card for entry 7019650

Structure parameters

• Formula: C18 H18 Mo12 N3 O46 P
• Calculated formula: C18 H18 Mo12 N3 O46 P
• SMILES: C(=O)(c1[nH+]cccc1)O.[Mo]1234(=O)O[Mo]567([O]83[P+]39[O]%10%11[Mo]%12%13(O1)(=O)O[Mo]1%14(O2)(O[Mo]2%15(O6)(=O)O[Mo]6%16(O7)(O[Mo]7%17%18(O[Mo]8(=O)(O4)(O5)O[Mo]%10(O7)(O%12)(O[Mo]4%11(O%13)(O[Mo]([O]912)(O%15)(O%14)(O[Mo]([O]36%17)(O%18)(O%16)(O4)=O)=O)=O)=O)=O)=O)=O)=O.C(=O)(c1cccc[nH+]1)O.C(=O)(c1cccc[nH+]1)O
• Title of publication: Synthesis, crystal structure of α-Keggin heteropolymolybdates with pyridine-2,6-dicarboxylate based frameworks, and associated RhB photocatalytic degradation and 2D-IR COS tests.
• Authors of publication: Chen, Xiang-Yi; Chen, Yi-Ping; Xia, Ze-Min; Hu, Heng-Bin; Sun, Yan-Qiong; Huang, Wei-Yuan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 33
• Pages of publication: 10035 - 10042
• a: 18.22 ± 0.003 Å
• b: 18.22 ± 0.003 Å
• c: 24.71 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7104 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No