Information card for entry 4121016

Structure parameters

• Formula: C66 H78 Cu2 N6 O2
• Calculated formula: C66 H74.5 Cu2 N6 O2
• Title of publication: Tuning the Reactivity of an Actor Ligand for Tandem CO2 and C-H Activations: From Spectator Metals to Metal-Free
• Authors of publication: Vincent T. Annibale; Daniel A. Dalessandro; Datong Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16175 - 16183
• a: 18.5118 ± 0.0008 Å
• b: 16.7517 ± 0.0008 Å
• c: 50.634 ± 0.003 Å
• α: 90°
• β: 90.695 ± 0.002°
• γ: 90°
• Cell volume: 15700.7 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1265
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No