Information card for entry 1505074

Structure parameters

• Common name: {[(o-C6F4Hg)3][C10H7Cl]}
• Formula: C28 H7 Cl F12 Hg3
• Calculated formula: C28 H7 Cl F12 Hg3
• SMILES: [Hg]1c2c([Hg]c3c([Hg]c4c1c(F)c(F)c(F)c4F)c(F)c(F)c(F)c3F)c(F)c(F)c(F)c2F.Clc1cccc2ccccc12
• Title of publication: Simultaneous External and Internal Heavy-Atom Effects in Binary Adducts of 1-Halonaphthalenes with Trinuclear Perfluoro-ortho-phenylene Mercury(II): A Structural and Photophysical Study
• Authors of publication: Elbjeirami, O.; Burress, C.N.; Gabbai, F.P.; Omary, M.A.
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 26
• Pages of publication: 9522
• a: 20.069 ± 0.004 Å
• b: 6.8937 ± 0.0014 Å
• c: 20.918 ± 0.004 Å
• α: 90°
• β: 115 ± 0.03°
• γ: 90°
• Cell volume: 2622.9 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No