Information card for entry 7209674

Structure parameters

• Formula: C32 H28 Cu2 I4 O10 S2
• Calculated formula: C32 H28 Cu2 I4 O10 S2
• SMILES: Ic1ccc(C2=[O][Cu]345([Cu]([O]=C(O5)c5ccc(I)cc5)([O]=C(O4)c4ccc(I)cc4)(O2)([O]=C(O3)c2ccc(I)cc2)[O]=S(C)C)[O]=S(C)C)cc1
• Title of publication: Persistent C‒I⋯π halogen-bonded layer motifs involving 4-iodobenzoate paddlewheel units, Cu2(4-Ibz)4(L)2
• Authors of publication: Smart, Paul; Bejarano-Villafuerte, Ángela; Hendry, Rebecca M.; Brammer, Lee
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3160
• a: 6.5847 ± 0.0005 Å
• b: 15.8533 ± 0.0013 Å
• c: 18.2578 ± 0.0015 Å
• α: 92.436 ± 0.006°
• β: 90.283 ± 0.006°
• γ: 93.469 ± 0.006°
• Cell volume: 1900.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0853
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No