Information card for entry 7209673

Structure parameters

• Formula: C34 H28 Cu2 I4 O10
• Calculated formula: C34 H28 Cu2 I4 O10
• SMILES: c1(ccc(cc1)I)C1=[O][Cu]234([O]=C(C)C)OC(c5ccc(cc5)I)=[O][Cu]2(O1)([O]=C(c1ccc(cc1)I)O4)(OC(c1ccc(cc1)I)=[O]3)[O]=C(C)C
• 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: 6.6678 ± 0.0005 Å
• b: 11.953 ± 0.0009 Å
• c: 12.7015 ± 0.001 Å
• α: 93.451 ± 0.004°
• β: 103.761 ± 0.004°
• γ: 102.981 ± 0.004°
• Cell volume: 951.2 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0431
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No