Information card for entry 2018551

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>']] <i>p</i>-toluidine tetrasolvate]
• Formula: C54 H64 Cu2 I2 N8
• Calculated formula: C54 H64 Cu2 I2 N8
• SMILES: [I]1[Cu]23[I][Cu]12[n]1ccc(cc1)CCCc1cc[n](cc1)[Cu]12([n]4ccc(cc4)CCCc4cc[n]cc4)[I][Cu]1([I]2)([n]1ccc(cc1)CCCc1cc[n]3cc1)[n]1ccc(cc1)CCCc1cc[n]cc1.Nc1ccc(cc1)C.Nc1ccc(cc1)C.Nc1ccc(C)cc1.Nc1ccc(C)cc1.Nc1ccc(cc1)C.Nc1ccc(cc1)C.Nc1ccc(C)cc1.Nc1ccc(C)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: 10.119 ± 0.002 Å
• b: 12.37 ± 0.003 Å
• c: 12.962 ± 0.003 Å
• α: 103.19 ± 0.03°
• β: 111.06 ± 0.03°
• γ: 109.3 ± 0.03°
• Cell volume: 1313.5 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes