Information card for entry 4332619

Structure parameters

• Formula: C36 H24 Cl2 Cu4 I4 N12
• Calculated formula: C36 H24 Cl2 Cu4 I4 N12
• SMILES: c1cccc2c3[n]4c5[n]6c(c7cccc[n]7[Cu]6([I][Cu]67([n]8ccccc8c8[n]6c([n]6c(c9cccc[n]9[Cu]6([I][Cu]4([n]12)([n]1c5cccc1)Cl)I)n8)c1[n]7cccc1)Cl)I)n3
• Title of publication: Cu(I) or Cu(I)−Cu(II) Mixed-Valence Complexes of 2,4,6-Tri(2-pyridyl)-1,3,5-triazine: Syntheses, Structures, and Theoretical Study of the Hydrolytic Reaction Mechanism
• Authors of publication: Zhou, Xiao-Ping; Li, Dan; Zheng, Shao-Liang; Zhang, Xuanjun; Wu, Tao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7119 - 7125
• a: 8.8716 ± 0.0006 Å
• b: 10.2789 ± 0.0007 Å
• c: 12.7502 ± 0.0009 Å
• α: 68.627 ± 0.001°
• β: 77.357 ± 0.001°
• γ: 80.004 ± 0.001°
• Cell volume: 1050.83 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No