Information card for entry 1547345

Structure parameters

• Formula: C42 H122 As6 La Na3 O73 Pd12
• Calculated formula: C84 H78 As12 La2 Na5.5 O85.5 Pd24
• SMILES: [Pd]123[O]45[Pd]67[O]89[Pd]%10%11[O]%12[Pd]%13(OC(=[O]%11)C)[O]%15%16[Pd]4(O[As](=[O][Pd]4%15[O]%15%17[Pd]%18%19[O]%202[Pd]2([O]%21%22[Pd]%23%24[O]([Pd]8(O[As](=[O]7)(c7ccccc7)O%10)OC(=[O]%24)C)[La]59%12%16%17%20%22[O]5[Pd]%21(O[As](=[O]2)(c2ccccc2)O%23)OC(=[O][Pd]%155O[As](=[O]%18)(c2ccccc2)O4)C)O[As](=[O]%19)(c2ccccc2)O3)(c2ccccc2)O%13)O[As](=[O]6)(c2ccccc2)O1.O.O.O.[Na+].[Na+].O.O.O.O.O.O.[Na+].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: 13.0985 ± 0.0009 Å
• b: 16.2291 ± 0.0012 Å
• c: 22.9839 ± 0.0014 Å
• α: 103.266 ± 0.003°
• β: 92.094 ± 0.003°
• γ: 97.633 ± 0.004°
• Cell volume: 4701.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No