Information card for entry 4506817

Structure parameters

• Formula: C57 H71 Ag2 Cl2 N3 O17 S4
• Calculated formula: C57 H71 Ag2 Cl2 N3 O17 S4
• SMILES: [Ag]1([S]2Cc3c(OCCOc4c(C[S]1CCOCCOCC2)cccc4)cccc3)[n]1ccc(cc1)c1cc[n]([Ag]2[S]3Cc4c(OCCOc5c(C[S]2CCOCCOCC3)cccc5)cccc4)cc1.CN(C)C=O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 12.5298 ± 0.0003 Å
• b: 14.3683 ± 0.0003 Å
• c: 18.2953 ± 0.0004 Å
• α: 83.004 ± 0.001°
• β: 88.88 ± 0.001°
• γ: 72.618 ± 0.001°
• Cell volume: 3119.43 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No