Information card for entry 4102367

Structure parameters

• Formula: C50 H92 Mo6 N4 O19
• Calculated formula: C50 H92 Mo6 N4 O19
• SMILES: [Mo]1234([O]5678[Mo]9%10(O1)(O[Mo]1%11%12%138[Mo]7(O[Mo]5(O[Mo]6(O%10)(O%11)(O4)=O)(O1)(O2)=O)(O9)(O3)(O%12)=Nc1c(OCCCCCCOc2c(N=%13)cccc2)cccc1)=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Polyoxometalatocyclophanes: Controlled Assembly of Polyoxometalate-Based Chiral Metallamacrocycles from Achiral Building Blocks
• Authors of publication: Fengping Xiao; Jian Hao; Jin Zhang; Chunlin Lv; Panchao Yin; Longsheng Wang; Yongge Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5956 - 5957
• a: 11.798 ± 0.002 Å
• b: 16.642 ± 0.003 Å
• c: 17.248 ± 0.003 Å
• α: 90°
• β: 106.91 ± 0.03°
• γ: 90°
• Cell volume: 3240.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No