Information card for entry 2221806

Structure parameters

• Chemical name: Poly[[2-(3-pyridinio)-1<i>H</i>,3<i>H</i>^+^-benzimidazolium] [μ~4~-oxido-di-μ~3~-oxido-tetra-μ~2~-oxido-hexaoxidotetramolybdenum(VI)]]
• Formula: C12 H11 Mo4 N3 O13
• Calculated formula: C12 H11 Mo4 N3 O13
• SMILES: [Mo]1234(=O)[O]5[Mo]67(=O)(O[Mo]8(O[Mo]9(=O)([O]28[Mo]28%10(=O)[O]9[Mo]9(=O)(O[Mo]%11(O[Mo]5(=O)([O]48%11)(O%10)O[Mo]45(=O)([O]8[Mo]%10%11(O[Mo]%12%13(=O)(=O)O[Mo]%14(=O)([O]%15[Mo]%16(=O)([O]%12%14)([O]%10%13[Mo]%10%128(=O)[O]5[Mo]5(O[Mo]%15(=O)([O]%16%105)(O%12)=O)(=O)(=O)O4)O%11)=O)(=O)O7)=O)(=O)(=O)[O]29)=O)(O3)=O)(=O)(=O)[O]16)=O.[nH]1c2c([nH+]c1c1c[nH+]ccc1)cccc2.[nH]1c2c([nH+]c1c1c[nH+]ccc1)cccc2.[nH]1c2c([nH+]c1c1c[nH+]ccc1)cccc2.[nH]1c2c([nH+]c1c1c[nH+]ccc1)cccc2
• Title of publication: Poly[[2-(3-pyridinio)-1<i>H</i>,3<i>H</i>^+^-benzimidazolium] [μ~4~-oxido-di-μ~3~-oxido-tetra-μ~2~-oxido-hexaoxidotetramolybdenum(VI)]]
• Authors of publication: Chen, Li-Juan; Lin, Shen; Wu, Xiao-Yuan; Chen, Xiao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m505 - m506
• a: 7.947 ± 0.003 Å
• b: 11.503 ± 0.005 Å
• c: 11.63 ± 0.005 Å
• α: 70.038 ± 0.014°
• β: 76.856 ± 0.017°
• γ: 75.947 ± 0.017°
• Cell volume: 957.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1
• 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: No
• Has Fobs: Yes