Information card for entry 1563222

Structure parameters

• Formula: C18 H12 Cl Cu2 N4 O2
• Calculated formula: C18 H12 Cl Cu2 N4 O2
• SMILES: [Cu]12(Cl)([n]3ccccc3c3cccc[n]13)Oc1[n]([Cu][n]3c4O[Cu]5(Cl)([n]6ccccc6c6cccc[n]56)Oc4nc4c3cccc4)c3ccccc3[n]([Cu])c1O2
• Title of publication: C‒H⋯Cl relevant discrepancy on structure, magnetic and electronic conductivity of two mixed-valence CuICuII coordination polymers
• Authors of publication: Shi, Ling; Yang, Ping; Huang, Guang; Li, Qian; Wang, Ning; Wu, Jian-Zhong; Yu, Ying
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2011
• Journal volume: 184
• Journal issue: 7
• Pages of publication: 1699 - 1706
• a: 13.317 ± 0.002 Å
• b: 10.5909 ± 0.0017 Å
• c: 11.8134 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1666.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 40
• Hermann-Mauguin space group symbol: A m a 2
• Hall space group symbol: A 2 -2a
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No