Information card for entry 4034039

Structure parameters

• Formula: C18 H11 Br2 Cl Cu N4
• Calculated formula: C18 H11 Br2 Cl Cu N4
• SMILES: [Cu]12(Br)(Br)[N](=Nc3[n]1c1c(cc3)ccc3c1[n]2ccc3)c1ccc(Cl)cc1
• Title of publication: Metal-Ligand Cooperative Approach To Achieve Dehydrogenative Functionalization of Alcohols to Quinolines and Quinazolin-4(3<i>H</i>)-ones under Mild Aerobic Conditions.
• Authors of publication: Das, Siuli; Sinha, Suman; Samanta, Deepannita; Mondal, Rakesh; Chakraborty, Gargi; Brandaõ, Paula; Paul, Nanda D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10160 - 10171
• a: 8.9488 ± 0.0015 Å
• b: 10.0892 ± 0.0016 Å
• c: 10.5117 ± 0.0017 Å
• α: 88.917 ± 0.005°
• β: 87.835 ± 0.005°
• γ: 71.809 ± 0.005°
• Cell volume: 901 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No