Information card for entry 2019019

Structure parameters

• Chemical name: Tris[1,1'-(butane-1,4-diyl)bis(1<i>H</i>-imidazol-3-ium)] bis[tetracosa-μ~2~-oxido-dodecaoxido-μ~12~-phosphato-dodecamolybdenum(VI)]
• Formula: C30 H48 Mo24 N12 O80 P2
• Calculated formula: C30 H48 Mo24 N12 O80 P2
• SMILES: c1[nH]cc[n+]1CCCC[n+]1c[nH]cc1.[nH]1c[n+](cc1)CCCC[n+]1c[nH]cc1.O=[Mo]1234O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12([O]59=P59[O]%134[Mo]4(O2)(=O)(O[Mo]2%13(O3)(O[Mo]3%13%14([O]%155[Mo](O1)(=O)(O6)(O%13)O[Mo]%15(=O)(O%14)(O%11)O[Mo]15([O]69[Mo](O2)(O3)(O[Mo]6(O4)(O%10)(O1)=O)(O5)=O)(O%12)=O)=O)=O)O8)(O7)=O)=O.c1[nH]cc[n+]1CCCC[n+]1c[nH]cc1.O=[Mo]1234O[Mo]567(=O)O[Mo]89(=O)(O1)O[Mo]1%10%11(=O)O[Mo]%12%13(O6)(=O)O[Mo]6%14(O5)(=O)O[Mo]5%15(O3)(=O)O[Mo]3%16(O2)(=O)O[Mo]2(O8)(=O)(O1)[O]9%10=P([O]7%126)([O]453)[O]13[Mo]4(O%13)(O%11)(O[Mo]1(O%14)(O%15)(O[Mo]3(O2)(O%16)(O4)=O)=O)=O
• Title of publication: Two polyoxometallate-based supramolecular compounds influenced by the ratio between the polyoxometallate anion and organic cation
• Authors of publication: Zhang, Qian; Liu, Jie; Lu, Jing; Gong, Shu-Wen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 588 - 593
• a: 11.838 ± 0.001 Å
• b: 12.1071 ± 0.0011 Å
• c: 17.8029 ± 0.0018 Å
• α: 74.134 ± 0.002°
• β: 71.044 ± 0.001°
• γ: 71.872 ± 0.001°
• Cell volume: 2250.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes