Information card for entry 7229542

Structure parameters

• Formula: C25 H28 Ag F6 N2 O2 P S2
• Calculated formula: C25 H28 Ag F6 N2 O2 P S2
• SMILES: [Ag]12345[S]6Cc7c([O]5Cc5[n]2c(C[O]4c2c(C[S]1CC[NH]3CC6)cccc2)ccc5)cccc7.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Influence of mole-ratio on the coordination behaviour of a ditopic N2O2S2-macrocycle: endo/exocyclic silver(I) coordination polymer exhibiting desolvation-induced SCSC transformation
• Authors of publication: Seo, Sujin; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Park, In-Hyeok; Jung, Jong Hwa; Lee, Shim Sung
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.9615 ± 0.0002 Å
• b: 11.8938 ± 0.0003 Å
• c: 14.6343 ± 0.0003 Å
• α: 100.977 ± 0.001°
• β: 94.897 ± 0.001°
• γ: 94.931 ± 0.001°
• Cell volume: 1348.02 ± 0.06 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: 0.0261
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No