Information card for entry 7206264

Structure parameters

• Formula: C44 H68 Mo8 N4 O26
• Calculated formula: C44 H68 Mo8 N4 O26
• SMILES: c1cccc[n+]1CCCCCCCCCCCC[n+]1ccccc1.[O]12[Mo]345([O]67[Mo]81(=O)(O[Mo]17([O]7[Mo]96(O8)([O]([Mo]7(O1)(=O)=O)[Mo]1(O3)([O]59[Mo]3([O]4[Mo]2(O3)(=O)=O)(O1)(=O)=O)(=O)=O)=O)(=O)=O)=O)=O.c1cccc[n+]1CCCCCCCCCCCC[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: 12.5475 ± 0.0007 Å
• b: 16.7311 ± 0.001 Å
• c: 14.5205 ± 0.0008 Å
• α: 90°
• β: 97.365 ± 0.001°
• γ: 90°
• Cell volume: 3023.2 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No