Information card for entry 4518810

Structure parameters

• Formula: C19 H13 Cl5 N4 Zn
• Calculated formula: C19 H13 Cl5 N4 Zn
• SMILES: [Zn]12(Cl)(Cl)[n]3c4c5[n]2c(N=[N]1c1ccc(Cl)cc1)ccc5ccc4ccc3.ClCCl
• Title of publication: Zinc Stabilized Azo-anion Radical in Dehydrogenative Synthesis of N-Heterocycles. An Exclusively Ligand Centered Redox Controlled Approach
• Authors of publication: Das, Siuli; Mondal, Rakesh; Chakraborty, Gargi; Guin, Amit Kumar; Das, Abhishek; Paul, Nanda D.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 7498 - 7512
• a: 9.167 ± 0.003 Å
• b: 9.525 ± 0.003 Å
• c: 11.969 ± 0.004 Å
• α: 79.705 ± 0.008°
• β: 87.577 ± 0.008°
• γ: 80.445 ± 0.008°
• Cell volume: 1013.9 ± 0.6 ų
• Cell temperature: 129 ± 2 K
• Ambient diffraction temperature: 129 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No