Information card for entry 4307519

Structure parameters

• Formula: C12 H32 Cl2 Cu N6 O
• Calculated formula: C12 H32 Cl2 Cu N6 O
• SMILES: [Cu]12345[NH]6CC[NH]1CC[NH]2CC[NH]3CC[NH]4CC[NH]5CC6.[Cl-].[Cl-].O
• 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: 13.169 ± 0.0012 Å
• b: 9.3466 ± 0.0009 Å
• c: 15.2323 ± 0.0014 Å
• α: 90°
• β: 97.627 ± 0.002°
• γ: 90°
• Cell volume: 1858.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No