Information card for entry 4330014

Structure parameters

• Formula: C34 H44 Cl2 N6 O12 Zn2
• Calculated formula: C34 H44 Cl2 N6 O12 Zn2
• SMILES: N#CC.[OH2][Zn]123[N]4CC(C[N]1=Cc1c5c(cc(c1)CC)C=[N]1CC(C[N]6=Cc7c(c(cc(c7)CC)C=4)[O]2[Zn]16([O]35)[OH2])(C)C)(C)C.[O-]Cl(=O)(=O)=O.N#CC.[O-]Cl(=O)(=O)=O
• Title of publication: Syntheses, Structures, and Steady State and Time Resolved Photophysical Properties of a Tetraiminodiphenol Macrocyclic Ligand and Its Dinuclear Zinc(II)/Cadmium(II) Complexes with Coordinating and Noncoordinating Anions
• Authors of publication: Samit Majumder; Leena Mandal; Sasankasekhar Mohanta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8739 - 8749
• a: 12.2766 ± 0.0015 Å
• b: 19.514 ± 0.003 Å
• c: 18.05 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4324.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No