Information card for entry 7020428

Structure parameters

• Formula: C12 H10 Br2 Se2
• Calculated formula: C12 H10 Br2 Se2
• SMILES: c1(ccccc1)[Se]([Se](c1ccccc1)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: 6.0108 ± 0.0005 Å
• b: 7.1843 ± 0.0007 Å
• c: 15.6165 ± 0.0018 Å
• α: 90 ± 0.004°
• β: 90.004 ± 0.004°
• γ: 90 ± 0.007°
• Cell volume: 674.37 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No