Information card for entry 4128235

Structure parameters

• Formula: C63 H15 Mo9 N6 O31 P
• Calculated formula: C63 H15 Mo9 N6 O31 P
• SMILES: c1cccc[n]1[Mo]123(=O)O[Mo]45(=O)(=O)O[Mo]67([n]8ccccc8)(=O)O[Mo]89(=O)(=O)O[Mo]%10%11([n]%12ccccc%12)(=O)O[Mo]%12(=O)(=O)(O1)[O]%10=P([O]24)([O]68)[O]12[Mo]4(O5)(O7)(=O)O[Mo]1(O3)(O%12)(=O)O[Mo]2(O%11)(O9)(=O)O4.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Self-Assembly of Anionic Polyoxometalate-Organic Architectures Based on Lacunary Phosphomolybdates and Pyridyl Ligands.
• Authors of publication: Li, Chifeng; Mizuno, Noritaka; Yamaguchi, Kazuya; Suzuki, Kosuke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 19
• Pages of publication: 7687 - 7692
• a: 18.4306 ± 0.0002 Å
• b: 21.7192 ± 0.0002 Å
• c: 26.7317 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10700.6 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1612
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No