Information card for entry 4506815

Structure parameters

• Formula: C22 H28 Cl2 O4 Pd S2
• Calculated formula: C22 H28 Cl2 O4 Pd S2
• SMILES: [Pd]1([S]2Cc3c(OCCOc4c(C[S]1CCOCCOCC2)cccc4)cccc3)(Cl)Cl
• Title of publication: Assembly of Soft Metal Complexes of an O4S2-Macrocycle Displaying Endocyclic Monomer, Dumbbell-Like Dimer, and Endo-/Exocyclic Polymer Structures
• Authors of publication: Ju, Huiyeong; Lee, Shim Sung
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 4972
• a: 13.6967 ± 0.0003 Å
• b: 8.7888 ± 0.0002 Å
• c: 20.5805 ± 0.0005 Å
• α: 90°
• β: 103.447 ± 0.001°
• γ: 90°
• Cell volume: 2409.51 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No