Information card for entry 4307518

Structure parameters

• Formula: C12 H38 Cl4 Cu2 N6 O4
• Calculated formula: C12 H38 Cl4 Cu2 N6 O4
• SMILES: C1C[NH]2CC[NH]3CC[NH]4CC[NH]5CC[NH]6[Cu]72([NH]1CC6)[Cl][Cu]345[Cl]7.O.[Cl-].O.O.O.[Cl-]
• 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: 12.455 ± 0.0014 Å
• b: 15.6884 ± 0.0017 Å
• c: 6.2507 ± 0.0007 Å
• α: 90°
• β: 90.806 ± 0.002°
• γ: 90°
• Cell volume: 1221.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No