Information card for entry 2018552

Structure parameters

• Chemical name: <i>catena</i>-poly[[[di-μ-iodido-dicopper(I)]- bis[μ-1,3-bis(pyridin-4-yl)propane-κ^2^<i>N</i>:<i>N</i>']] 1,4-diiodobenzene monosolvate]
• Formula: C32 H32 Cu2 I4 N4
• Calculated formula: C32 H32 Cu2 I4 N4
• SMILES: [I]1[Cu]2([n]3ccc(cc3)CCCc3ccncc3)[I][Cu]1([n]1ccc(cc1)CCCc1cc[n](cc1)[Cu]1[I][Cu]([I]1)[n]1ccc(cc1)CCCc1cc[n]2cc1)[n]1ccc(cc1)CCCc1ccncc1.Ic1ccc(I)cc1.Ic1ccc(I)cc1
• Title of publication: Two [Cu~2~I~2~]-based coordination polymers of 1,3-bis(pyridin-4-yl)propane
• Authors of publication: Wan, Li-Min; Yang, Zhou; Zheng, Ai-Xia; Ren, Zhi-Gang; Lang, Jian-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m181 - m184
• a: 17.7 ± 0.004 Å
• b: 14.604 ± 0.003 Å
• c: 13.757 ± 0.003 Å
• α: 90°
• β: 109.53 ± 0.03°
• γ: 90°
• Cell volume: 3351.5 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes