Information card for entry 4512395

Structure parameters

• Formula: C42 H52 Hg2 I4 O6 S4
• Calculated formula: C42 H52 Hg2 I4 O6 S4
• SMILES: c12ccccc1C[S]1CCOCC[S](Cc3ccccc3OCCCO2)[Hg](I)(I)[S]2Cc3c(cccc3)OCCCOc3c(C[S]([Hg]1(I)I)CCOCC2)cccc3
• Title of publication: Supramolecular Silver(I), Copper(I), and Mercury(II) Complexes with Thiamacrocycles Exhibiting Different Types of Endo- or Exocoordination Modes: From Monomer and Dimer to One-Dimensional and Two-Dimensional Polymers
• Authors of publication: Kim, Hyun Jee; Park, In-Hyeok; Lee, Ji-Eun; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6269
• a: 8.7385 ± 0.0007 Å
• b: 11.8613 ± 0.0009 Å
• c: 13.8704 ± 0.0011 Å
• α: 108.661 ± 0.001°
• β: 91.514 ± 0.001°
• γ: 109.843 ± 0.001°
• Cell volume: 1266.42 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0234
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No