Information card for entry 7206263

Structure parameters

• Formula: C42 H64 Mo8 N4 O26
• Calculated formula: C42 H64 Mo8 N4 O26
• SMILES: c1[n+](CCCCCCCCCCC[n+]2ccccc2)cccc1.[O]12[Mo]345([O]6[Mo]78(O[Mo]9%10(O[Mo]%111(=O)([O]479[Mo]14([O]8[Mo]76(O[Mo]6(O3)(O[Mo]2([O]%111)(=O)(=O)[O]5476)(=O)=O)(=O)=O)(O%10)=O)=O)(=O)=O)(=O)=O)=O.c1cccc[n+]1CCCCCCCCCCC[n+]1ccccc1
• Title of publication: Construction and isomeric transformation of polyoxometalates directed by 1,ω-bis(pyridinium)alkane templates
• Authors of publication: Niu, Yun-Yin; Wang, Ling-Fang; Lv, Xiao-Rui; Du, Hai-Juan; Qiao, Yong-Zhen; Wang, Hong-Mei; Song, Li-Sha; Wu, Ben-Lai; Hou, Hong-Wei; Ng, Seik Weng
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 5071
• a: 12.5763 ± 0.0008 Å
• b: 13.0193 ± 0.0009 Å
• c: 17.646 ± 0.0012 Å
• α: 90°
• β: 99.014 ± 0.001°
• γ: 90°
• Cell volume: 2853.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No