Information card for entry 7003766

Structure parameters

• Formula: C38 H76 Mo6 N4 O20
• Calculated formula: C38 H76 Mo6 N4 O20
• SMILES: [Mo]1234([O]5678[Mo]9%10(O2)(=O)O[Mo]25(O1)(=O)O[Mo]16(O9)(=O)O[Mo]7(O3)(O2)(=O)O[Mo]8(O%10)(O1)(=O)O4)=Nc1cc(ccc1)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(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: 16.8273 ± 0.0017 Å
• b: 17.3291 ± 0.0017 Å
• c: 19.685 ± 0.002 Å
• α: 90°
• β: 91.057 ± 0.002°
• γ: 90°
• Cell volume: 5739.2 ± 1 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: 0.1351
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No