Information card for entry 7026777

Structure parameters

• Formula: C36 H72 Cl4 Hg2 O28 S6
• Calculated formula: C36 H72 Cl4 Hg2 O28 S6
• SMILES: C1COCC[O]2CC[S]3CCOCCOCC[S]1[Hg]23[S]1CCOCCOCC[S](CCOCCOCC1)[Hg]12[O]3CCOCC[S]1CCOCCOCC[S]2CC3.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Preparation and characterisation of divalent hard and soft metal (M = Ca, Co, Cu, Zn, Cd, Hg and Pb) complexes of 1,10-dithia-18-crown-6: structural versatility.
• Authors of publication: Park, In-Hyeok; Park, Ki-Min; Lee, Shim Sung
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9696 - 9704
• a: 12.7113 ± 0.0019 Å
• b: 10.0162 ± 0.0015 Å
• c: 22.698 ± 0.003 Å
• α: 90°
• β: 99.226 ± 0.002°
• γ: 90°
• Cell volume: 2852.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No