Information card for entry 7008024

Structure parameters

• Formula: C48 H58 Br2 N2 O4 S4
• Calculated formula: C48 H58 Br2 N2 O4 S4
• SMILES: [Br-].c12c(cccc2)CSCC[NH+](CCSCc2ccccc2OCCO1)Cc1ccc(C[NH+]2CCSCc3c(cccc3)OCCOc3c(CSCC2)cccc3)cc1.[Br-]
• 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: 11.0233 ± 0.0012 Å
• b: 14.0524 ± 0.0016 Å
• c: 15.3847 ± 0.0018 Å
• α: 90°
• β: 99.403 ± 0.003°
• γ: 90°
• Cell volume: 2351.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.3069
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No