Information card for entry 7012745

Structure parameters

• Formula: C56 H50 Cu4 I4 N6 O2 S4
• Calculated formula: C56 H50 Cu4 I4 N6 O2 S4
• SMILES: c1[n]2[Cu]345[I][Cu]65([I]3)[n]3c(C[S]6Cc5cccc6c7cccc(C[S]8Cc9cccc[n]9[Cu]9%108[I][Cu]8%10([I]9)[n]9c(C[S]8Cc8c%10oc%11c(C[S]4Cc2ccc1)cccc%11c%10ccc8)cccc9)c7oc56)cccc3.N#CC.N#CC
• Title of publication: Molecular rectangles from metallomacrocycles: development of dibenzofuran ligands
• Authors of publication: Caradoc-Davies, Paula L.; Hanton, Lyall R.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1754
• a: 9.843 ± 0.005 Å
• b: 12.283 ± 0.005 Å
• c: 13.537 ± 0.005 Å
• α: 79.209 ± 0.005°
• β: 88.332 ± 0.005°
• γ: 77.788 ± 0.005°
• Cell volume: 1571.2 ± 1.2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No