Information card for entry 4350330

Structure parameters

• Formula: C18 H30 F12 Hg N2 P2 S3
• Calculated formula: C18 H30 F12 Hg N2 P2 S3
• SMILES: [Hg]1234[S]5CCC[N]3(CCC[S]2CC[S]1CC5)c1c([N]4(C)C)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electron transfer vs coordination chemistry: isomer-specific binding of HgII by an ortho-Wurster's thiacrown ether.
• Authors of publication: Sibert, John W.; Forshee, Philip B.; Lynch, Vincent
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 16
• Pages of publication: 6108 - 6110
• a: 9.6186 ± 0.0001 Å
• b: 16.4436 ± 0.0001 Å
• c: 17.163 ± 0.0002 Å
• α: 90°
• β: 92.539 ± 0.001°
• γ: 90°
• Cell volume: 2711.91 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0278
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No