Information card for entry 4121014

Structure parameters

• Formula: C38 H43 Cu N4
• Calculated formula: C38 H43 Cu N4
• SMILES: [Cu]1([n]2cccc3c2c2[n]1cccc2c3)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 39.8816 ± 0.0013 Å
• b: 9.2561 ± 0.0003 Å
• c: 18.4623 ± 0.0005 Å
• α: 90°
• β: 94.783 ± 0.001°
• γ: 90°
• Cell volume: 6791.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No