Information card for entry 7003767

Structure parameters

• Formula: C39 H78 Mo6 N4 O20
• Calculated formula: C39 H78 Mo6 N4 O20
• SMILES: [Mo]1234(=Nc5c(cc(cc5)N(=O)=O)C)O[Mo]567(O[Mo]89(O2)(O[Mo]2%10(O3)(=O)O[Mo]3(O8)(O6)(=O)O[Mo](O1)(O5)(O2)(=O)[O]479%103)=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: A new class of functionalized polyoxometalates: synthesis, structure and preliminary antitumor activity studies of three arylimido substituted hexamolybdates bearing a strong electron-withdrawing nitro group, (Bu4N)2[Mo6O18(NAr)] (Ar = 3-NO2-C6H4, 2-CH3-4-NO2-C6H3, 2-CH3-5-NO2-C6H3)
• Authors of publication: Xue, Sijia; Chai, An; Cai, Zhijuan; Wei, Yongge; Xiang, Changsheng; Bian, Wangdong; Shen, Jian
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 35
• Pages of publication: 4770 - 4775
• a: 16.6532 ± 0.0009 Å
• b: 16.7588 ± 0.0009 Å
• c: 20.2461 ± 0.0011 Å
• α: 90°
• β: 91.032 ± 0.001°
• γ: 90°
• Cell volume: 5649.5 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1029
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No