Information card for entry 4330009

Structure parameters

• Formula: C21 H31 Cl3 N4 O Zn2
• Calculated formula: C21 H31 Cl3 N4 O Zn2
• SMILES: [Zn]123(Cl)[Cl][Zn]45(Cl)[O]1c1c(cc(C)cc1C=[N]4CC[N]15CCCC1)C=[N]2CC[N]13CCCC1
• 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: 10.977 ± 0.003 Å
• b: 18.852 ± 0.005 Å
• c: 24.156 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4999 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.844
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No