Information card for entry 1547343

Structure parameters

• Formula: C48 H112 As8 Ga Na5 O68 Pd12
• Calculated formula: C48 H40 As8 Ga O52 Pd12
• SMILES: c1(ccccc1)[As]12=[O][Pd]34[O]56[Ga]789%10%11%12[O]%13%14[Pd]5(O1)O[As]1(=[O][Pd]5%13O[As]%13(=[O][Pd]%15%16[O]%115[Pd]5([O]%11%10[Pd]%10%17O[As]%18(=[O][Pd]%19([O]%207[Pd]6(O2)[O]=[As](O%19)(c2ccccc2)O[Pd]2%20[O]68[Pd]%11([O]=[As](c7ccccc7)(O2)O[Pd]%146O1)O[As](c1ccccc1)(=[O]%17)O5)[O]9%10[Pd]([O]=[As](O3)(c1ccccc1)O%16)([O]4%12%15)O%18)c1ccccc1)O%13)c1ccccc1)c1ccccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Size and Charge Effect of Guest Cations in Formation of Polyoxopalladates: A Theoretical and Experimental Study
• Authors of publication: Lang, Zhongling; Yang, Peng; Lin, Zhengguo; Yan, Li-Kai; Li, Ming-Xing; Carbó, Jorge J.; Kortz, Ulrich; Poblet, Josep M.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 15.8084 ± 0.0009 Å
• b: 15.8084 ± 0.0009 Å
• c: 24.853 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6210.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No