Information card for entry 4338084

Structure parameters

• Formula: C44 H54 Ag2 N2 O14 S4
• Calculated formula: C44 H54 Ag2 N2 O14 S4
• SMILES: C1COCCOc2ccccc2C[S]2[Ag]3([S](CCOCC2)Cc2c(O1)cccc2)[O](N(=O)=O)[Ag]1([O]3N(=O)=O)[S]2Cc3c(cccc3)OCCOCCOc3c(C[S]1CCOCC2)cccc3
• Title of publication: A Ditopic O4S2 Macrocycle and Its Hard, Soft, and Hard/Soft Metal Complexes Exhibiting Endo-, Exo-, or Endo/Exocyclic Coordination: Synthesis, Crystal Structures, NMR Titration, and Physical Properties.
• Authors of publication: Ryu, Hyunsoo; Park, Ki-Min; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 4029 - 4038
• a: 9.7472 ± 0.0001 Å
• b: 19.4245 ± 0.0003 Å
• c: 14.5507 ± 0.0002 Å
• α: 90°
• β: 118.427 ± 0.001°
• γ: 90°
• Cell volume: 2422.77 ± 0.06 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: 0.0274
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No