Information card for entry 7226364

Structure parameters

• Formula: C59 H89 Cu4 I4 N S4
• Calculated formula: C59 H89 Cu4 I4 N S4
• 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: 11.9745 ± 0.0005 Å
• b: 20.6966 ± 0.0008 Å
• c: 26.9669 ± 0.0011 Å
• α: 90°
• β: 98.373 ± 0.003°
• γ: 90°
• Cell volume: 6612 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1771
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2583
• Weighted residual factors for all reflections included in the refinement: 0.302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No