Information card for entry 7008019

Structure parameters

• Formula: C20 H25 Cl2 Hg N O10 S2
• Calculated formula: C20 H25 Cl2 Hg N O10 S2
• SMILES: [Hg]1234([S]5Cc6c([O]2CC[O]3c2c(C[S]1CC[NH]4CC5)cccc2)cccc6)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• 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: 8.4688 ± 0.0009 Å
• b: 9.9367 ± 0.001 Å
• c: 15.47 ± 0.0016 Å
• α: 96.122 ± 0.002°
• β: 91.044 ± 0.002°
• γ: 101.154 ± 0.002°
• Cell volume: 1268.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0861
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No