Information card for entry 4321326

Structure parameters

• Common name: 98097
• Formula: C89.5 H127 B2 Cl8 Cu2 N6 O4.5
• Calculated formula: C89.5 H127 B2 Cl8 Cu2 N6 O4.5
• 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: 12.5429 ± 0.0002 Å
• b: 12.9911 ± 0.0002 Å
• c: 28.0132 ± 0.0001 Å
• α: 85.0661 ± 0.0004°
• β: 89.7265 ± 0.0008°
• γ: 88.4361 ± 0.0006°
• Cell volume: 4546.02 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections: 0.2511
• Weighted residual factors for significantly intense reflections: 0.2259
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No