Information card for entry 4304884

Structure parameters

• Formula: C18 H20 Cl2 Hg O2 S2
• Calculated formula: C18 H20 Cl2 Hg O2 S2
• SMILES: [Hg]1(Cl)(Cl)[S]2Cc3c(OCCOc4c(C[S]1CC2)cccc4)cccc3
• 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: 11.6016 ± 0.0005 Å
• b: 8.0991 ± 0.0004 Å
• c: 21.5623 ± 0.001 Å
• α: 90°
• β: 97.921 ± 0.001°
• γ: 90°
• Cell volume: 2006.72 ± 0.16 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: 0.0273
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No