Information card for entry 4309505

Structure parameters

• Common name: 2:1 trimeric perfluoro-o-phenylene mercury:NIT-Ph
• Formula: C49 H17 F24 Hg6 N2 O2
• Calculated formula: C49 H17 F24 Hg6 N2 O2
• SMILES: [Hg](c1c(c(F)c(c(c1F)F)F)[Hg]1)c2c(c(c(c(c2F)F)F)F)[Hg]c2c1c(c(c(c2F)F)F)F.N1(=O)=C(c2ccccc2)[N](=O)C(C1(C)C)(C)C.c12c(c(c(c(c1F)F)F)F)[Hg]c1c(c(c(c(c1F)F)F)F)[Hg]c1c(c(F)c(c(c1F)F)F)[Hg]2
• Title of publication: Coordination of Nitroxide and Nitronyl-nitroxide Organic Radicals to Trimeric Perfluoro-o-phenylene Mercury
• Authors of publication: Mason R. Haneline; François P. Gabbaï
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6248 - 6255
• a: 17.963 ± 0.004 Å
• b: 15.835 ± 0.003 Å
• c: 20.652 ± 0.004 Å
• α: 90°
• β: 115.67 ± 0.03°
• γ: 90°
• Cell volume: 5295 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No