Information card for entry 4321324

Structure parameters

• Common name: 97328aaa
• Formula: C12 H26 Cl Cu N4 O4
• Calculated formula: C12 H26 Cl Cu N4 O4
• SMILES: [Cu]12([N]3(CC[N]1(CCC[N]2(CC3)C)C)C)[N]#CC.Cl(=O)(=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: 7.5134 ± 0.0001 Å
• b: 14.2737 ± 0.0003 Å
• c: 8.2653 ± 0.0002 Å
• α: 90°
• β: 98.264 ± 0.001°
• γ: 90°
• Cell volume: 877.2 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections: 0.1611
• Weighted residual factors for significantly intense reflections: 0.1561
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No