Information card for entry 7211235

Structure parameters

• Formula: C18 H20 N2 O8 Pd S2
• Calculated formula: C18 H20 N2 O8 Pd S2
• SMILES: [Pd]1(ON(=O)=O)(ON(=O)=O)[S]2Cc3c(OCOc4c(C[S]1CCC2)cccc4)cccc3
• Title of publication: Exocyclic coordination chemistry of an O2S2-macrocycle with copper(i), mercury(ii) and palladium(ii) ions
• Authors of publication: Kim, Seulgi; Lee, Eunji; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8544
• a: 8.8401 ± 0.0002 Å
• b: 9.9305 ± 0.0002 Å
• c: 12.666 ± 0.0003 Å
• α: 80.608 ± 0.001°
• β: 73.482 ± 0.001°
• γ: 80.915 ± 0.001°
• Cell volume: 1044.39 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No