Information card for entry 7020766

Structure parameters

• Formula: C12 H8 F2 I2 Se2
• Calculated formula: C12 H8 F2 I2 Se2
• SMILES: c1(ccc(cc1)F)[Se]([Se]c1ccc(cc1)F)[I]I
• Title of publication: The reactions of para-halo diaryl diselenides with halogens. A structural investigation of the CT compound (p-FC(6)H(4))(2)Se(2)I(2), and the first reported "RSeI(3)" compound, (p-ClC(6)H(4))SeI·I(2), which contains a covalent Se-I bond.
• Authors of publication: Barnes, Nicholas A.; Godfrey, Stephen M.; Hughes, Jill; Khan, Rana Z.; Mushtaq, Imrana; Ollerenshaw, Ruth T. A.; Pritchard, Robin G.; Sarwar, Shamsa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2735 - 2744
• a: 28.3911 ± 0.0015 Å
• b: 15.3194 ± 0.0009 Å
• c: 6.926 ± 0.0004 Å
• α: 90°
• β: 91.006 ± 0.003°
• γ: 90°
• Cell volume: 3011.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0889
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No