Information card for entry 4322930

Structure parameters

• Formula: C14 H24 Cu2 N6
• Calculated formula: C14 H24 Cu2 N6
• SMILES: [Cu]12[Cu](N3CCCN4CCC[N]2=C34)[N]2=C3N1CCCN3CCC2
• Title of publication: Further Study of Very Close Nonbonded CuI-CuI Contacts. Molecular Structure of a New Compound and Density Functional Theory Calculations
• Authors of publication: F. Albert Cotton; Xuejun Feng; Daren J. Timmons
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 4066 - 4069
• a: 7.32 ± 0.002 Å
• b: 12.418 ± 0.004 Å
• c: 8.689 ± 0.002 Å
• α: 90°
• β: 93.76 ± 0.02°
• γ: 90°
• Cell volume: 788.1 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.0744
• Goodness-of-fit parameter for all reflections: 1.117
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No