Information card for entry 7027130

Structure parameters

• Formula: C45 H39 Cu2 N5 O6
• Calculated formula: C45 H39 Cu2 N5 O6
• Title of publication: Design, synthesis and crystal structure of a copper dimetallocyclophane complex exhibiting unique rotational isomerism
• Authors of publication: McNelis, Brian J.; Nathan, Lawrence C.; Clark, Curtis J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1831
• a: 29.647 ± 0.003 Å
• b: 14.834 ± 0.003 Å
• c: 19.991 ± 0.002 Å
• α: 90°
• β: 115.257 ± 0.005°
• γ: 90°
• Cell volume: 7951 ± 2 ų
• Cell temperature: 183 K
• Ambient diffraction temperature: 183 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.1069
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No