Information card for entry 7205825

Structure parameters

• Formula: C32 H32 Cl4 Cu2 N12 O2
• Calculated formula: C32 H32 Cl4 Cu2 N12 O2
• SMILES: c1cccc2c1[n]1[Cu]34([n]5nn(CCOCCn6c7c(cccc7)[n](n6)[Cu]([n]6nn(CCOCCn2n1)c1ccccc61)([Cl]3)([Cl]4)Cl)c1ccccc51)Cl
• Title of publication: Metallomacrocycle or coordination polymer: Spacer-directed self-assembly of transition-metal complexes based on flexible bis(benzotriazole) ligands
• Authors of publication: Tang, Xiao-Liang; Dou, Wei; Zhou, Ji-an; Zhang, Guo-Lin; Liu, Wei-Sheng; Yang, Li-Zi; Shao, Yong-Liang
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2890
• a: 8.7198 ± 0.0007 Å
• b: 10.1265 ± 0.0009 Å
• c: 10.9772 ± 0.0009 Å
• α: 88.422 ± 0.001°
• β: 73.732 ± 0.001°
• γ: 72.307 ± 0.001°
• Cell volume: 884.72 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No