Information card for entry 4348134

Structure parameters

• Formula: C72 H239 La N24 O97 Pd12 S24
• Calculated formula: C72 H141 La N24 O48 Pd12 S24
• SMILES: C([C@H](C(=O)[O-])[NH3+])[S]1[Pd]23[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]45[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]6([S]4C[C@@H](C(=O)[O-])[NH3+])[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]47[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]8([S]4C[C@@H](C(=O)[O-])[NH3+])[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]1([S]2C[C@@H](C(=O)[O-])[NH3+])[S]8C[C@@H](N)C(=O)O[La]12489%10(OC([C@H](C[S]67)[NH3+])=[O]4)([O]=C([C@H](C[S]35)[NH3+])O1)[O]=C(O8)[C@@H]([NH3+])C[S]1[Pd]34[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]5([S]3C[C@@H](C(=O)[O-])[NH3+])[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]3([S]5C[C@@H](C(=[O]9)O%10)N)[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]5([S]3C[C@@H](C(=O)[O-])[NH3+])[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]3([S]5C[C@@H](C(=O)O2)N)[S](C[C@@H](C(=O)[O-])[NH3+])[Pd]1([S]3C[C@@H](C(=O)[O-])[NH3+])[S]4C[C@@H](C(=O)[O-])[NH3+]
• Title of publication: Chiral Dodecanuclear Palladium(II) Thio Cluster: Synthesis, Structure, and Formation Mechanism Explored by ESI-MS and DFT Calculations.
• Authors of publication: Lin, Zheng-Guo; Fan, Lin-Yuan; Kondinski, Aleksandar; Vankova, Nina; Heine, Thomas; Chen, Bao-Kuan; Haider, Ali; Wang, Bo; Kortz, Ulrich; Hu, Chang-Wen
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 16
• Pages of publication: 7811 - 7813
• a: 13.2873 ± 0.0007 Å
• b: 15.6841 ± 0.0008 Å
• c: 23.4478 ± 0.0013 Å
• α: 89.565 ± 0.001°
• β: 74.32 ± 0.001°
• γ: 83.072 ± 0.001°
• Cell volume: 4668.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2474
• Weighted residual factors for all reflections included in the refinement: 0.2671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No