Information card for entry 7211233

Structure parameters

• Formula: C18 H20 Br2 Hg O2 S2
• Calculated formula: C18 H20 Br2 Hg O2 S2
• Title of publication: Exocyclic coordination chemistry of an O2S2-macrocycle with copper(i), mercury(ii) and palladium(ii) ions
• Authors of publication: Kim, Seulgi; Lee, Eunji; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8544
• a: 12.9194 ± 0.0005 Å
• b: 19.501 ± 0.0006 Å
• c: 8.3487 ± 0.0003 Å
• α: 90°
• β: 93.55 ± 0.002°
• γ: 90°
• Cell volume: 2099.35 ± 0.13 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: 0.054
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No