Information card for entry 7027320

Structure parameters

• Formula: C79 H86 Hg3 O16 P6 S4
• Calculated formula: C79 H78 Hg3 O16 P6 S4
• SMILES: [Hg]12345[Hg]678([Hg]1([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]=S(=[O]7)(O4)C)[O]=S(=[O]8)(O5)C)[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C.S(=O)(=O)([O-])C.O.O.O.O
• Title of publication: Host‒guest chemistry of the cluster [Hg3(μ-dppm)3]4+ [dppm = bis(diphenylphosphino)methane] with oxo- and fluoro-anions
• Authors of publication: Knoepfler-Mühlecker, Anna; Scheffter, Birgit; Kopacka, Holger; Wurst, Klaus; Peringer, Paul
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2525
• a: 14.92 ± 0.003 Å
• b: 15.036 ± 0.003 Å
• c: 22.182 ± 0.004 Å
• α: 83.19 ± 0.02°
• β: 71.49 ± 0.02°
• γ: 65.96 ± 0.02°
• Cell volume: 4309.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections: 0.2192
• Weighted residual factors for significantly intense reflections: 0.1732
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No