Information card for entry 1516914

Structure parameters

• Formula: C18 H27 Mo12 N8 O40 P
• Calculated formula: C18 H27 Mo12 N8 O40 P
• SMILES: [Mo]1234(=O)[O]56[Mo]78(O1)(O[Mo]19%10(=O)O[Mo]%11%12(O7)([O]7%13=P%145[O]51[Mo]1%15(O9)(O[Mo]97(O%11)(=O)O[Mo]%13(O%12)(O2)(=O)O[Mo]27([O]%11%14[Mo](O2)(O9)(O1)(=O)O[Mo]1%11(O7)(=O)O[Mo]5(O%15)(O%10)(=O)O[Mo]6(O1)(O8)(O3)=O)(O4)=O)=O)=O)=O.n1(CCCn2cc[nH+]c2)cc[nH+]c1.[nH]1cc[n+](c1)CCCn1ccnc1
• Title of publication: Assembly of four new supramolecular compounds based on Keggin phosphomolybdate and different organocations
• Authors of publication: Mingli Qi; Kai Yu; Zhanhua Su; Chunxiao Wang; Chunmei Wang; Baibin Zhou; Chuncheng Zhu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 59 - 66
• a: 12.8887 ± 0.0014 Å
• b: 13.2162 ± 0.0014 Å
• c: 14.316 ± 0.0015 Å
• α: 83.515 ± 0.001°
• β: 80.831 ± 0.001°
• γ: 88.674 ± 0.001°
• Cell volume: 2392 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No