Information card for entry 1574100

Structure parameters

• Formula: C112 H319 N40 O151.5 Pd4 W10
• Calculated formula: C112 H128 N33 O35 Pd4 W10
• SMILES: [n]12ccc(cc1)c1nc3c4cc[n](cc4)[Pd]4([n]5ccc(c6nc(nc(c7cc[n+](Cc8ccc(C[n+]9ccc(c(n1)n3)cc9)cc8)cc7)n6)c1cc[n](cc1)[Pd]1([n]3ccc(c6nc7nc(c8cc[n+](Cc9ccc(C[n+]%10ccc(c%11nc(c%12cc[n](cc%12)[Pd]%12([n]%13ccc7cc%13)[N](C)(C)CC[N]%12(C)C)nc(c7cc[n](cc7)[Pd]72[N](C)(C)CC[N]7(C)C)n%11)cc%10)cc9)cc8)n6)cc3)[N](C)(C)CC[N]1(C)C)cc5)[N](C)(C)CC[N]4(C)C.[W]1234(=O)O[W]567(=O)O[W]89(O3)([O]346[W]4(O2)(O[W]3(O1)(O5)(O[W]123(=O)O[W]56(O4)([O]4%102[W]2(O7)(O1)(=O)O[W]4(O9)(O5)(=O)O[W]%10(=O)(O6)(O3)O2)=O)=O)(=O)O8)=O.N(=O)(=O)[O-]
• Title of publication: Polyoxometalate condensation and transformation mediated by adaptive coordination-assembled molecular flasks
• Authors of publication: Cai, Li-Xuan; Hu, Yu-Hang; Zhou, Li-Peng; Cheng, Pei-Ming; Guo, Xiao-Qing; Chan, Yi-Tsu; Sun, Qing-Fu
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 7956 - 7962
• a: 57.774 ± 0.008 Å
• b: 57.774 ± 0.008 Å
• c: 36.483 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 121774 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2604
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.68875 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No