Information card for entry 7212160

Structure parameters

• Formula: C46 H46 Ag F6 N2 O4 P S4
• Calculated formula: C46 H46 Ag F6 N2 O4 P S4
• SMILES: [Ag]12([S]3Cc4c(OCc5[n]2c(COc2c(CSCC3)cccc2)ccc5)cccc4)[S]2Cc3c(OCc4nc(COc5c(C[S]1CC2)cccc5)ccc4)cccc3.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Endo- and/or exocyclic silver(i) and mercury(ii) complexes of an NO2S2-macrocycle: effect of ligand ratio and anion
• Authors of publication: Kim, Hyun Jee; Sultana, Kaniz Fatima; Lee, Jai Young; Lee, Shim Sung
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1494
• a: 13.511 ± 0.0012 Å
• b: 13.8785 ± 0.0012 Å
• c: 13.9628 ± 0.0012 Å
• α: 69.59 ± 0.002°
• β: 66.22 ± 0.001°
• γ: 77.622 ± 0.002°
• Cell volume: 2237.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No