Information card for entry 1505075

Structure parameters

• Common name: {[(o-C6F4Hg)3][C10H7Br]}
• Formula: C28 H7 Br F12 Hg3
• Calculated formula: C28 H7 Br 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.Brc1cccc2ccccc12
• 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: 7.5525 ± 0.0015 Å
• b: 15.968 ± 0.003 Å
• c: 22.542 ± 0.005 Å
• α: 88.35 ± 0.03°
• β: 85 ± 0.03°
• γ: 86.94 ± 0.03°
• Cell volume: 2703.5 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No