Information card for entry 4307520

Structure parameters

• Formula: C36 H38 N14 Ni
• Calculated formula: C36 H38 N14 Ni
• SMILES: C1C[NH]2CC[NH]3CC[NH]4CC[NH]5CC[NH]6CC[NH]1[Ni]23456.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N.C(#N)C(C#N)=C1C=CC(C=C1)=C(C#N)C#N
• Title of publication: Hexaazamacrocyclic Nickel and Copper Complexes and their Reactivity with Tetracyanoquinodimethane
• Authors of publication: Loreto Ballester; Angel Gutiérrez; M. Felisa Perpiñán; Ana E. Sánchez; Marina Fonari; Maria Gdaniec
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3946 - 3955
• a: 15.349 ± 0.003 Å
• b: 15.598 ± 0.003 Å
• c: 16.174 ± 0.003 Å
• α: 75.769 ± 0.004°
• β: 75.452 ± 0.005°
• γ: 85.635 ± 0.004°
• Cell volume: 3632.7 ± 1.2 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: 0.5685
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.524
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No