Information card for entry 7061589

Structure parameters

• Formula: C21 H20 Cl2 Cu N4 O
• Calculated formula: C21 H20 Cl2 Cu N4 O
• SMILES: [Cu]123(Cl)[n]4ccccc4C[N]1(c1cccc4c1[n]2ccc4)Cc1[n]3cccc1.[Cl-].O
• Title of publication: Copper(ii) complexes of quinoline-based ligands for efficient photoredox catalysis of atom transfer radical addition (ATRA) reaction
• Authors of publication: Chaibuth, Pawittra; Chuaytanee, Nontakarn; Hojitsiriyanont, Jutawat; Chainok, Kittipong; Wacharasindhu, Sumrit; Reiser, Oliver; Sukwattanasinitt, Mongkol
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 12158 - 12168
• a: 16.6661 ± 0.0008 Å
• b: 9.3649 ± 0.0005 Å
• c: 14.0474 ± 0.0008 Å
• α: 90°
• β: 109.943 ± 0.002°
• γ: 90°
• Cell volume: 2060.99 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No