Information card for entry 2215391

Structure parameters

• Chemical name: Diaquatetrakis(2,3,5-triiodobenzoato- κ^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu‒Cu</i>) bis(methanol-κO)tetrakis(2,3,5-triiodobenzoato- κ^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu‒Cu</i>) methanol disolvate
• Formula: C60 H36 Cu4 I24 O22
• Calculated formula: C60 H36 Cu4 I24 O22
• SMILES: c1(c(I)cc(cc1C1=[O][Cu]234([O]=C(c5c(c(cc(c5)I)I)I)O[Cu]4(O1)([O]=C(c1c(I)c(I)cc(I)c1)O3)([O]=C(c1c(I)c(I)cc(I)c1)O2)[OH2])[OH2])I)I.Ic1c(C2=[O][Cu]345([O]=C(O[Cu]5(O2)([O]=C(O4)c2c(c(cc(c2)I)I)I)([O]=C(O3)c2c(c(cc(c2)I)I)I)[OH]C)c2c(I)c(I)cc(I)c2)[OH]C)cc(cc1I)I.CO.CO
• Title of publication: Diaquatetrakis(2,3,5-triiodobenzoato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu{‒</i>Cu}) bis(methanol-κ<i>O</i>)tetrakis(2,3,5-triiodobenzoato-κ^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu{‒</i>Cu}) methanol disolvate
• Authors of publication: Chen, Peng-Gang; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: m2617 - m2617
• a: 11.9321 ± 0.0006 Å
• b: 11.9345 ± 0.0006 Å
• c: 17.921 ± 0.001 Å
• α: 96.799 ± 0.001°
• β: 103.136 ± 0.001°
• γ: 91.532 ± 0.001°
• Cell volume: 2464 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1459
• 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: Yes