Information card for entry 4321097

Structure parameters

• Formula: C52 H44 N16 Ni
• Calculated formula: C52 H44 N16 Ni
• SMILES: CC1(CC(C)=[N]2[Ni]46[NH]1CC[N]4=C(CC(C)(C)[NH]6CC2)C)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: 8.809 ± 0.002 Å
• b: 10.896 ± 0.002 Å
• c: 13.727 ± 0.002 Å
• α: 103.038 ± 0.012°
• β: 101.23 ± 0.02°
• γ: 109.37 ± 0.02°
• Cell volume: 1157.7 ± 0.5 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: 0.2686
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections: 0.5241
• Weighted residual factors for significantly intense reflections: 0.065
• Goodness-of-fit parameter for all reflections: 1.149
• Goodness-of-fit parameter for significantly intense reflections: 1.438
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No