Information card for entry 7020429

Structure parameters

• Formula: C6 H4 Br3 Cl Se
• Calculated formula: C6 H4 Br3 Cl Se
• SMILES: c1(ccc(cc1)Cl)[Se](Br)(Br)Br
• Title of publication: Structural isomerism in (p-XC(6)H(4))SeCl(3) and (p-XC(6)H(4))SeBr(3) (X = F, Cl) compounds. Co-crystallisation of cis- and trans-dimeric forms of (p-ClC(6)H(4))SeCl(2)(μ-Cl)(2)(p-ClC(6)H(4))SeCl(2). A new structural modification for the "PhSeBr" reagent, Ph(2)Se(2)Br(2), containing an elongated Se-Se bond.
• Authors of publication: Barnes, Nicholas A.; Godfrey, Stephen M.; Ollerenshaw, Ruth T. A.; Khan, Rana Z.; Pritchard, Robin G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14583 - 14593
• a: 7.248 ± 0.0001 Å
• b: 25.3497 ± 0.0005 Å
• c: 10.7265 ± 0.0003 Å
• α: 90°
• β: 96.98 ± 0.001°
• γ: 90°
• Cell volume: 1956.22 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No