Information card for entry 7115090

Structure parameters

• Formula: C50 H98 F12 Hg4 O37 S5
• Calculated formula: C50 H94 F12 Hg4 O37 S5
• 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: 12.289 ± 0.002 Å
• b: 15.902 ± 0.004 Å
• c: 21.254 ± 0.004 Å
• α: 92.25 ± 0.02°
• β: 93.06 ± 0.02°
• γ: 93.35 ± 0.02°
• Cell volume: 4136.7 ± 1.5 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: 0.1036
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1483
• Weighted residual factors for significantly intense reflections: 0.1227
• Goodness-of-fit parameter for all reflections: 1.032
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No