Information card for entry 4303749

Structure parameters

• Formula: C20 H22 Cl2 Cu N7 O8
• Calculated formula: C20 H22 Cl2 Cu N7 O8
• SMILES: [Cu]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1n3cnc1)[N]#CC.N#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Copper(I)/O2 Chemistry with Imidazole Containing Tripodal Tetradentate Ligands Leading to μ-1,2-Peroxo-Dicopper(II) Species
• Authors of publication: Yunho Lee; Ga Young Park; Heather R. Lucas; Peter L. Vajda; Kaliappan Kamaraj; Michael A. Vance; Ashley E. Milligan; Julia S. Woertink; Maxime A. Siegler; Amy A. Narducci Sarjeant; Lev N. Zakharov; Arnold L. Rheingold; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11297 - 11309
• a: 14.3326 ± 0.0009 Å
• b: 10.7378 ± 0.0007 Å
• c: 34.427 ± 0.002 Å
• α: 90°
• β: 91.808 ± 0.001°
• γ: 90°
• Cell volume: 5295.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No