Information card for entry 7206261

Structure parameters

• Formula: C76 H112 Mo16 N8 O52
• Calculated formula: C76 H112 Mo16 N8 O52
• SMILES: c1cccc[n+]1CCCCCCCCC[n+]1ccccc1.[n+]1(ccccc1)CCCCCCCCC[n+]1ccccc1.O1[Mo]23(O[Mo](O[Mo]45(O[Mo]67([O]4[Mo](O2)(=O)O[Mo]1([O]3[Mo](O7)(=O)O5)(=O)(O[Mo](O6)(=O)=O)=O)(=O)=O)(=O)=O)(=O)=O)(=O)=O.[Mo]123(=O)(O[Mo]45([O]671[Mo]1([O]8[Mo]9%10(=O)(O[Mo]%11%12([O]%13%149[Mo]([O]2[Mo]6%13([O]1%10)(=O)O%12)(O%11)([O]3[Mo]78%14(=O)O5)(=O)=O)(=O)=O)=O)(O4)(=O)=O)(=O)=O)=O.c1cccc[n+]1CCCCCCCCC[n+]1ccccc1.[n+]1(ccccc1)CCCCCCCCC[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: 22.684 ± 0.002 Å
• b: 13.1384 ± 0.0012 Å
• c: 19.4278 ± 0.0017 Å
• α: 90°
• β: 108.619 ± 0.001°
• γ: 90°
• Cell volume: 5487.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2277
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No