Information card for entry 7008023

Structure parameters

• Formula: C42 H54 Br8 Cl4 Hg4 N2 O4 S4
• Calculated formula: C42 H54 Br8 Cl4 Hg4 N2 O4 S4
• SMILES: c12ccccc1C[S]1CC[NH]3CC[S](Cc4ccccc4OCCO2)[Hg]13Br.Br[Hg]1(Br)[Br][Hg](Br)(Br)[Br]1.C(Cl)Cl.c12ccccc1C[S]1CC[NH]3CC[S](Cc4ccccc4OCCO2)[Hg]13Br.C(Cl)Cl
• 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: 8.2406 ± 0.0006 Å
• b: 13.2425 ± 0.001 Å
• c: 14.3885 ± 0.0011 Å
• α: 93.028 ± 0.002°
• β: 96.831 ± 0.002°
• γ: 101.586 ± 0.001°
• Cell volume: 1522.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No