Information card for entry 4335525

Structure parameters

• Formula: C54 H62 Ag2 N10 O16 S4
• Calculated formula: C54 H62 Ag2 N10 O16 S4
• SMILES: C1CNCC[S]2[Ag]3([n]4c(COc5c(C[S]3CCNCC[S]3[Ag]6([n]7c(cccc7COc7ccccc7C3)COc3c(cccc3)C[S]16)[N]#CC)cccc5)cccc4COc1ccccc1C2)[N]#CC.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Endo- and Exocyclic Supramolecular Complexes of Mixed-Donor Macrocycles via [1:1] and [2:2] Cyclizations
• Authors of publication: Seul-Gi Lee; Ki-Min Park; Yoichi Habata; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8416 - 8426
• a: 13.3239 ± 0.0012 Å
• b: 10.9478 ± 0.001 Å
• c: 20.3601 ± 0.0018 Å
• α: 90°
• β: 94.546 ± 0.005°
• γ: 90°
• Cell volume: 2960.5 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No