Information card for entry 7007724

Structure parameters

• Formula: C15 H16 Cu N4 O7
• Calculated formula: C15 H16 Cu N4 O7
• SMILES: [Cu]12([OH2])([OH2])[n]3ccccc3c3[n]1c(cc([O-])c3)c1[n]2cccc1.N(=O)(=O)[O-].O
• Title of publication: Tuning the gas phase redox properties of copper(II) ternary complexes of terpyridines to control the formation of nucleobase radical cations.
• Authors of publication: Lam, Adrian K. Y.; Abrahams, Brendan F.; Grannas, Martin J.; McFadyen, W. David; O'Hair, Richard A J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 42
• Pages of publication: 5051 - 5061
• a: 8.612 ± 0.002 Å
• b: 18.431 ± 0.004 Å
• c: 10.852 ± 0.002 Å
• α: 90°
• β: 103.82 ± 0.005°
• γ: 90°
• Cell volume: 1672.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 5
• 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: 0.081
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No