Information card for entry 4338083

Structure parameters

• Formula: C22 H28 Cl2 O12 Pb S2
• Calculated formula: C22 H28 Cl2 O12 Pb S2
• SMILES: [Pb]1234([S]5CCOCC[S]1Cc1c([O]4CC[O]3CC[O]2c2c(C5)cccc2)cccc1)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: A Ditopic O4S2 Macrocycle and Its Hard, Soft, and Hard/Soft Metal Complexes Exhibiting Endo-, Exo-, or Endo/Exocyclic Coordination: Synthesis, Crystal Structures, NMR Titration, and Physical Properties.
• Authors of publication: Ryu, Hyunsoo; Park, Ki-Min; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4029 - 4038
• a: 8.7113 ± 0.0003 Å
• b: 10.0389 ± 0.0003 Å
• c: 17.8182 ± 0.0005 Å
• α: 90°
• β: 118.193 ± 0.002°
• γ: 90°
• Cell volume: 1373.37 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1332
• 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