Information card for entry 2009367

Structure parameters

• Formula: C44 H40 Br6 Hg2 O S32
• Calculated formula: C44 Br6 Hg2 O S32
• Title of publication: Structure of (BEDT-TTF)~4~[Hg~2~Br~6~].THF
• Authors of publication: Thiel, James; Bu, Xianhui; Coppens, Philip
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 23 - 25
• a: 17.08 ± 0.002 Å
• b: 13.467 ± 0.003 Å
• c: 15.991 ± 0.004 Å
• α: 90 ± 0.02°
• β: 91.68 ± 0.01°
• γ: 90.02 ± 0.01°
• Cell volume: 3676.6 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for significantly intense reflections: 2.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No