Information card for entry 4087422

Structure parameters

• Formula: C42 H9 F24 Hg3 N3
• Calculated formula: C42 H9 F24 Hg3 N3
• SMILES: [Hg]1c2c(c(F)c(F)c(F)c2F)c2c([Hg]c3c(c(F)c(F)c(F)c3F)c3c([Hg]c4c(c(F)c(F)c(F)c4F)c4c1c(F)c(F)c(F)c4F)c(F)c(F)c(F)c3F)c(F)c(F)c(F)c2F.N#CC.N#CC.N#CC
• Title of publication: Coordination Chemistry of Mercury-Containing Anticrowns. Complexation of Perfluoro-o,o′-biphenylenemercury with o-Xylene and Acetonitrile and the First X-ray Diffraction Evidence for Its Trimeric Structure
• Authors of publication: Tugashov, Kirill I.; Gribanyov, Dmitry A.; Dolgushin, Fedor M.; Smol’yakov, Alexander F.; Peregudov, Alexander S.; Tikhonova, Irina A.; Shur, Vladimir B.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1530
• a: 11.8164 ± 0.0006 Å
• b: 18.3965 ± 0.001 Å
• c: 21.8605 ± 0.0012 Å
• α: 68.173 ± 0.001°
• β: 75.425 ± 0.001°
• γ: 79.806 ± 0.001°
• Cell volume: 4251 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No