Information card for entry 7027316

Structure parameters

• Formula: C79 H78 F12 Hg3 O4 P6 Si2
• Calculated formula: C79 H66 F12 Hg3 O4 P6 Si2
• SMILES: [Hg]12345[Hg]678([Hg]1([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](C[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([F][Si]([F]4)([F]7)(F)(F)F)[F][Si]([F]5)([F]8)(F)(F)F)[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C(OCC)C.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: 22.28 ± 0.004 Å
• b: 20.665 ± 0.004 Å
• c: 16.909 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7785 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.0985
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No