Information card for entry 4310118

Structure parameters

• Formula: C18 H18 Bi2 Br6 S4
• Calculated formula: C18 H18 Bi2 Br6 S4
• SMILES: c1cc(c(cc1C#Cc1ccc(c(c1)SC)SC)SC)SC.[Bi]1(Br)([Br][Bi](Br)([Br]1)Br)Br
• Title of publication: Semiconductive Coordination Networks from Bismuth(III) Bromide and 1,2-Bis(methylthio)phenylacetylene-Based Ligands
• Authors of publication: Kunhao Li; Hanhui Xu; Zhengtao Xu; Matthias Zeller; Allen D. Hunter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8855 - 8860
• a: 6.9159 ± 0.0002 Å
• b: 9.5429 ± 0.0003 Å
• c: 11.5226 ± 0.0004 Å
• α: 91.367 ± 0.002°
• β: 95.337 ± 0.002°
• γ: 109.358 ± 0.002°
• Cell volume: 713.15 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0251
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No