Information card for entry 4330012

Structure parameters

• Formula: C19 H18 Cl2 N2 O S2 Zn
• Calculated formula: C19 H18 Cl2 N2 O S2 Zn
• SMILES: [Zn]1(Cl)(Cl)Oc2c(cc(C)cc2/C=[NH+]/Cc2sccc2)C=[N]1Cc1sccc1
• Title of publication: Radical Pathway in Catecholase Activity with Zinc-Based Model Complexes of Compartmental Ligands
• Authors of publication: Averi Guha; Tanmay Chattopadhyay; Nanda Dulal Paul; Madhuparna Mukherjee; Somen Goswami; Tapan Kumar Mondal; Ennio Zangrando; Debasis Das
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8750 - 8759
• a: 9.2613 ± 0.0017 Å
• b: 11.147 ± 0.002 Å
• c: 20.698 ± 0.004 Å
• α: 90°
• β: 100.568 ± 0.002°
• γ: 90°
• Cell volume: 2100.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No