Information card for entry 7226363

Structure parameters

• Formula: C36 H50 Cu4 I4 N S3
• Calculated formula: C36 H50 Cu4 I4 N S3
• Title of publication: The 3D [(Cu2Br2){μ-EtS(CH2)4SEt}]n material: a rare example of a coordination polymer exhibiting triplet-triplet annihilation.
• Authors of publication: Bonnot, Antoine; Karsenti, Paul-Ludovic; Juvenal, Frank; Golz, Christopher; Strohmann, Carsten; Fortin, Daniel; Knorr, Michael; Harvey, Pierre D.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 36
• Pages of publication: 24845 - 24849
• a: 12.773 ± 0.002 Å
• b: 13.042 ± 0.002 Å
• c: 13.81 ± 0.002 Å
• α: 76.503 ± 0.003°
• β: 78.2 ± 0.003°
• γ: 83.064 ± 0.003°
• Cell volume: 2183.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No