Information card for entry 4121123

Structure parameters

• Formula: C39 H75 Mo6 N3 O20
• Calculated formula: C39 H75 Mo6 N3 O20
• SMILES: [Mo]1234(O[Mo]567([O]89%101[Mo]1%11(=O)(O[Mo]8(=O)(O[Mo]9(=O)(O1)(O[Mo]%10(=O)(O5)(O2)O%11)O4)(O3)O6)O7)=O)=Nc1ccc(cc1)C(=O)O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)C[C]CC
• Title of publication: Bottom-Up Construction of POM-Based Macrostructures: Coordination Assembled Paddle-Wheel Macroclusters and Their Vesicle-like Supramolecular Aggregation in Solution
• Authors of publication: Yi Zhu; Panchao Yin; Fengping Xiao; Dong Li; Emily Bitterlich; Zicheng Xiao; Jin Zhang; Jian Hao; Tianbo Liu; Yuan Wang; Yongge Wei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17155 - 17160
• a: 17.685 ± 0.004 Å
• b: 15.242 ± 0.003 Å
• c: 20.15 ± 0.004 Å
• α: 90°
• β: 105.85 ± 0.03°
• γ: 90°
• Cell volume: 5225 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No