Information card for entry 4102366

Structure parameters

• Formula: C48 H88 Mo6 N4 O19
• Calculated formula: C48 H88 Mo6 N4 O19
• SMILES: [Mo]12345O[Mo]678([O]9%10%111[Mo]1(O[Mo]%12%11(O2)(O[Mo]9(O5)(O[Mo]%10(O1)(O6)(O%12)=O)(O7)=O)=O)(O4)(O8)=O)=Nc1c(OCCCCOc2c(N=3)cccc2)cccc1.[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: 16.945 ± 0.003 Å
• b: 20.205 ± 0.004 Å
• c: 18.017 ± 0.004 Å
• α: 90°
• β: 90.16 ± 0.03°
• γ: 90°
• Cell volume: 6169 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No