Information card for entry 2103334

Structure parameters

• Formula: C42 H76 Mo12 N14 O52 P S2
• Calculated formula: C42 H76 Mo12 N14 O52 P S2
• SMILES: [P]1234567[O]89[Mo]%10%11%12%13(=O)O[Mo]%14%15%168(=O)O[Mo]8%17%18%19(=O)O[Mo]%20%21%22(=O)(O%14)O[Mo]%14%23%24(=O)O[Mo]%25%26%27(=O)(O[Mo]%28%29%30%31(O[Mo]%32([O]3%21[O]2%16%18%20)(=O)(O%23)(O%22)O[Mo]2(O8)([O]1%17[Mo](O%10)(=O)(O[Mo]1(O%11)(=O)(O%28)(O%25)[O]6%27%31[O]7%131)(O%19)O2)(=O)(O%29)[O]4%30%32)=O)O[Mo]9(=O)(O%12)(O%15)(O%14)[O]5%24%26.s1c[n+](Cc2c(nc(C)nc2)N)c(c1CCO)C.N(C)(C)C=O.N(C)(C)C=O.N(C)(C)C=O.s1c[n+](Cc2c(nc(C)nc2)N)c(c1CCO)C.N(C)(C)C=O.N(C)(C)C=O.N(C)(C)C=O
• Title of publication: Synthesis, properties and X-ray crystal structure of a new heteropolyacid supermolecular charge-transfer complex [(VB~1~)~2~DMFHPMo~12~O~40~·5DMF]
• Authors of publication: Liu, Shizhong; Li, Jianping; Feng, Xianhua; Cao, Zhengtai; Zhang, Zhenwen; Wang, Zheng; Xing, Yan; Jia, Hengqing; Lin, Yonghua
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: 803 - 807
• a: 12.322 ± 0.003 Å
• b: 13.607 ± 0.003 Å
• c: 14.16 ± 0.003 Å
• α: 103.9 ± 0.003°
• β: 98.87 ± 0.03°
• γ: 112.85 ± 0.03°
• Cell volume: 2040.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections: 0.2676
• Weighted residual factors for significantly intense reflections: 0.2188
• Goodness-of-fit parameter for all reflections: 1.118
• Goodness-of-fit parameter for significantly intense reflections: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No