Information card for entry 4349552

Structure parameters

• Formula: C46 H35 Cl2 N7 O2 Zn2
• Calculated formula: C46 H35 Cl2 N7 O2 Zn2
• SMILES: [Zn]123([O](c4ccc5c(c4C=[N]3N(c3ccccc3)c3cccc[n]13)cccc5)[Zn]13([O]2c2c(c4c(cc2)cccc4)C=[N]1N(c1ccccc1)c1[n]3cccc1)Cl)Cl.CC#N
• Title of publication: Radical pathways and O2 participation in benzyl alcohol oxidation, and catechol and o-aminophenol oxidase activity studies with novel zinc complexes: an experimental and theoretical investigation
• Authors of publication: Dhara, Ashish Kumar; Singh, Udai P.; Ghosh, Kaushik
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1543
• a: 19.314 ± 0.004 Å
• b: 12.669 ± 0.003 Å
• c: 17.15 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4196.4 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No