Information card for entry 7115091

Structure parameters

• Formula: C36 H72 F12 Hg4 O28 S8
• Calculated formula: C36 H72 F12 Hg4 O28 S8
• SMILES: C1COCCOCC[O]2CC[O]([Hg]2([Hg]2[O](=S(C)C)[Hg]([Hg]3([O]4CCOCCOCCOCCOCC[O]3CC4)[O]=S(C)C)[O]2=S(C)C)[O]=S(C)C)CCOCCO1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: 1J(199Hg199Hg) values of up to 284 kHz in complexes of [Hg–Hg]2+ with crown ethers: the largest indirect coupling constants
• Authors of publication: Malleier, Richard; Kopacka, Holger; Schuh, Walter; Wurst, Klaus; Peringer, Paul
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 1
• Pages of publication: 51
• a: 9.547 ± 0.005 Å
• b: 11.836 ± 0.002 Å
• c: 15.548 ± 0.002 Å
• α: 78.39 ± 0.02°
• β: 77.21 ± 0.04°
• γ: 83.79 ± 0.02°
• Cell volume: 1674.5 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0607
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No