Information card for entry 7008021

Structure parameters

• Formula: C48 H56 Br4 Hg2 N2 O4 S4
• Calculated formula: C48 H56 Br4 Hg2 N2 O4 S4
• SMILES: c12OCCOc3c(CSCC[N]4(CC[S](Cc2cccc1)[Hg]4(Br)Br)Cc1ccc(C[N]24CC[S](Cc5c(cccc5)OCCOc5c(CSCC4)cccc5)[Hg]2(Br)Br)cc1)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: 8.764 ± 0.002 Å
• b: 9.361 ± 0.003 Å
• c: 15.81 ± 0.004 Å
• α: 85.817 ± 0.005°
• β: 83.448 ± 0.004°
• γ: 71.965 ± 0.005°
• Cell volume: 1224.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No