Information card for entry 7026778

Structure parameters

• Formula: C12 H28 Hg N2 O12 S2
• Calculated formula: C12 H28 Hg N2 O12 S2
• SMILES: C1COCCOCC[S]2[Hg](ON(=O)=O)([S]1CCOCCOCC2)ON(=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: 9.2913 ± 0.0006 Å
• b: 7.7909 ± 0.0005 Å
• c: 15.0248 ± 0.0011 Å
• α: 90°
• β: 107.267 ± 0.003°
• γ: 90°
• Cell volume: 1038.59 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No