Information card for entry 4112112

Structure parameters

• Formula: C40 H56 B Cu N2 O3
• Calculated formula: C40 H56 B Cu N2 O3
• SMILES: [Cu](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)OB1OC(C)(C)C(O1)(C)C.c1(ccccc1)C
• Title of publication: Efficient Homogeneous Catalysis in the Reduction of CO2 to CO
• Authors of publication: David S. Laitar; Peter Müller; Joseph P. Sadighi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17196 - 17197
• a: 10.5264 ± 0.0019 Å
• b: 14.999 ± 0.003 Å
• c: 25.09 ± 0.004 Å
• α: 90°
• β: 90.035 ± 0.005°
• γ: 90°
• Cell volume: 3961.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No