Information card for entry 4121015

Structure parameters

• Formula: C46 H51 Cu N4 O2
• Calculated formula: C46 H51 Cu N4 O2
• SMILES: [Cu]1([n]2c3c4[n]1cccc4c(c3ccc2)C(=O)O)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1c(cccc1)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: 12.0531 ± 0.0005 Å
• b: 13.9592 ± 0.0006 Å
• c: 14.5517 ± 0.0006 Å
• α: 115.685 ± 0.002°
• β: 93.334 ± 0.002°
• γ: 110.415 ± 0.002°
• Cell volume: 2003.32 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No