Information card for entry 4349553

Structure parameters

• Formula: C38 H32 Cl2 N6 O4 Zn2
• Calculated formula: C38 H32 Cl2 N6 O4 Zn2
• SMILES: [Zn]123(Cl)[O]([Zn]45(Cl)[O]1c1ccc(cc1C=[N]4N(c1ccccc1)c1cccc[n]51)OC)c1ccc(cc1C=[N]2N(c1ccccc1)c1cccc[n]31)OC
• 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: 11.506 ± 0.007 Å
• b: 11.966 ± 0.007 Å
• c: 15.127 ± 0.009 Å
• α: 84.49 ± 0.03°
• β: 89.19 ± 0.03°
• γ: 63.54 ± 0.03°
• Cell volume: 1855 ± 2 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: 0.0754
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No