Information card for entry 4321325

Structure parameters

• Common name: 98038cc
• Formula: C91 H90 B2 Cl4 Cu2 D42 N6 O5
• Calculated formula: C80 H110 B2 Cu2 N6 O2
• SMILES: [Cu]123([O]4[Cu]56([O]34)[N]3(CC[N]5(CC[N]6(CCC3)C(C)C)C(C)C)C(C)C)[N]3(CC[N]1(CC[N]2(CCC3)C(C)C)C(C)C)C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.4665 ± 0.0003 Å
• b: 11.7064 ± 0.0002 Å
• c: 27.8227 ± 0.0006 Å
• α: 90°
• β: 104.728 ± 0.001°
• γ: 90°
• Cell volume: 4556.98 ± 0.16 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1321
• Weighted residual factors for significantly intense reflections: 0.1197
• Goodness-of-fit parameter for all reflections: 0.961
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No