Information card for entry 4506814

Structure parameters

• Formula: C22 H28 Hg N2 O10 S2
• Calculated formula: C22 H28 Hg N2 O10 S2
• SMILES: C1Oc2ccccc2C[S]2CCOCCOCC[S]([Hg]2)Cc2c(cccc2)OC1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• 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: 11.9045 ± 0.0007 Å
• b: 17.2799 ± 0.0011 Å
• c: 12.1947 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No