Information card for entry 4330013

Structure parameters

• Formula: C21 H22 Cl2 N2 O S2 Zn
• Calculated formula: C21 H22 Cl2 N2 O S2 Zn
• 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: 8.3611 ± 0.0009 Å
• b: 24.085 ± 0.003 Å
• c: 11.75 ± 0.0013 Å
• α: 90°
• β: 106.405 ± 0.001°
• γ: 90°
• Cell volume: 2269.9 ± 0.5 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: 0.0477
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No