Information card for entry 7008018

Structure parameters

• Formula: C20 H25 Hg I2 N O2 S2
• Calculated formula: C20 H25 Hg I2 N O2 S2
• SMILES: [Hg]1(I)(I)[S]2Cc3c(OCCOc4c(CSCC[NH]1CC2)cccc4)cccc3
• Title of publication: Cadmium(II) and mercury(II) complexes of an NO2S2-donor macrocycle and its ditopic xylyl-bridged analogue.
• Authors of publication: Jin, Yongri; Yoon, Il; Seo, Joobeom; Lee, Ji-Eun; Moon, Seok-Tae; Kim, Jineun; Han, Sang Woo; Park, Ki-Min; Lindoy, Leonard F.; Lee, Shim Sung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 4
• Pages of publication: 788 - 796
• a: 11.4844 ± 0.0008 Å
• b: 12.4041 ± 0.0009 Å
• c: 17.388 ± 0.0012 Å
• α: 90°
• β: 100.552 ± 0.001°
• γ: 90°
• Cell volume: 2435.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No