Information card for entry 4304883

Structure parameters

• Formula: C20 H24 O2 S2
• Calculated formula: C20 H24 O2 S2
• SMILES: S1Cc2c(OCCCOc3c(CSCCC1)cccc3)cccc2
• Title of publication: Ligand- and Anion-Directed Assembly of Exo-Coordinated Mercury(II) Halide Complexes with O2S2-Donor Macrocycles
• Authors of publication: So Young Lee; Sunhong Park; Hyun Jee Kim; Jong Hwa Jung; Shim Sung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1913 - 1915
• a: 11.6616 ± 0.0006 Å
• b: 11.3384 ± 0.0006 Å
• c: 14.1323 ± 0.0008 Å
• α: 90°
• β: 96.648 ± 0.001°
• γ: 90°
• Cell volume: 1856.06 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No