Information card for entry 4321322

Structure parameters

• Common name: 97011
• Formula: C18 H38 Cu F6 N4 Sb
• Calculated formula: C18 H38 Cu F6 N4 Sb
• SMILES: [Cu]12([N]3(CCC[N]2(CC[N]1(CC3)C(C)C)C(C)C)C(C)C)[N]#CC.[Sb](F)(F)(F)(F)(F)[F-]
• 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: 9.9638 ± 0.0004 Å
• b: 13.3049 ± 0.0006 Å
• c: 19.5424 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2590.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.1094
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No