Information card for entry 4321327

Structure parameters

• Common name: 98165
• Formula: C20 H48 Cl2 Cu2 N6 O10
• Calculated formula: C20 H48 Cl2 Cu2 N6 O10
• SMILES: C1C[N]2(CC[N]3([Cu]42([N]1(CCC3)C)[OH][Cu]12([N]3(CC[N]1(CC[N]2(CCC3)C)C)C)[OH]4)C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Ligand Macrocycle Structural Effects on Copper-Dioxygen Reactivity
• Authors of publication: Bernice M. T. Lam; Jason A. Halfen; Victor G. Young,; John R. Hagadorn; Patrick L. Holland; Agustí Lledós; Lourdes Cucurull-Sánchez; Juan J. Novoa; Santiago Alvarez; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4059 - 4072
• a: 8.7398 ± 0.0006 Å
• b: 8.5565 ± 0.0006 Å
• c: 20.5662 ± 0.0015 Å
• α: 90°
• β: 95.705 ± 0.001°
• γ: 90°
• Cell volume: 1530.37 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections: 0.1328
• Weighted residual factors for significantly intense reflections: 0.1231
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No