Information card for entry 1516948

Structure parameters

• Formula: C78 H100 Mo8 N12 O32
• Calculated formula: C78 H84 Mo8 N12 O32
• SMILES: [Mo]1234(=O)[O]5[Mo]6(=O)(=O)(O[Mo]7(=O)(=O)(O[Mo]8(O1)([O]47[Mo]147([O]93[Mo]3(O[Mo]([O]81)(=O)(=O)([O]73)[n]1ccc(cc1)CCCc1ccncc1)(=O)(=O)O[Mo]59(=O)(=O)O4)=O)(=O)=O)[O]26)[n]1ccc(cc1)CCCc1ccncc1.O.O.O.O.O.O.n1ccc(cc1)CCCc1ccncc1.n1ccc(cc1)CCCc1ccncc1.n1ccc(CCCc2ccncc2)cc1.n1ccc(CCCc2ccncc2)cc1
• Title of publication: Self-assembly of gamma-octamolybdate-based frameworks decorated by 1,3-bis(4-pyridyl)propane through covalent bond
• Authors of publication: Jia Gu; Xuee Jiang; Zhanhua Su; Zhifeng Zhao; Baibin Zhou
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 210 - 214
• a: 18.9946 ± 0.0011 Å
• b: 14.1611 ± 0.0008 Å
• c: 19.0729 ± 0.001 Å
• α: 90°
• β: 112.113 ± 0.001°
• γ: 90°
• Cell volume: 4752.9 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No