Information card for entry 4321096

Structure parameters

• Formula: C52 H44 Cu N16
• Calculated formula: C52 H44 Cu N16
• SMILES: C1(C)=[N]2[Cu]34[NH](C(C1)(C)C)CC[N]4=C(CC(C)(C)[NH]3CC2)C.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(=C(C#N)C#N)C=C1.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: Delocalized TCNQ Stacks in Nickel and Copper Tetraazamacrocyclic Systems
• Authors of publication: Loreto Ballester; Ana M. Gil; Angel Gutiérrez; M. Felisa Perpiñán; María Teresa Azcondo; Ana E. Sánchez; Eugenio Coronado; Carlos J. Gómez-García
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2837 - 2842
• a: 7.8721 ± 0.001 Å
• b: 9.84 ± 0.001 Å
• c: 14.8196 ± 0.001 Å
• α: 92.327 ± 0.01°
• β: 95.052 ± 0.01°
• γ: 95.66 ± 0.01°
• Cell volume: 1136.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4109
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections: 0.2877
• Weighted residual factors for significantly intense reflections: 0.1841
• Goodness-of-fit parameter for all reflections: 0.974
• Goodness-of-fit parameter for significantly intense reflections: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No