Information card for entry 4307517

Structure parameters

• Formula: C60 H46 N22 Ni
• Calculated formula: C60 H46 N22 Ni
• SMILES: C1C[NH]2CC[NH]3CC[NH]4[Ni]5623[NH]1CC[NH]6CC[NH]5CC4.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.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: 8.805 ± 0.002 Å
• b: 12.308 ± 0.002 Å
• c: 13.052 ± 0.003 Å
• α: 78.04 ± 0.03°
• β: 86.39 ± 0.03°
• γ: 76.43 ± 0.03°
• Cell volume: 1345 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No