Information card for entry 7020767

Structure parameters

• Formula: C6 H4 Cl I3 Se
• Calculated formula: C6 H4 Cl I3.0003 Se1.0003
• 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: 5.8397 ± 0.0001 Å
• b: 9.5545 ± 0.0002 Å
• c: 11.6257 ± 0.0003 Å
• α: 105.613 ± 0.001°
• β: 101.455 ± 0.001°
• γ: 100.916 ± 0.002°
• Cell volume: 591.68 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No