Information card for entry 4330015

Structure parameters

• Formula: C36 H50 Cl2 N6 O14 Zn2
• Calculated formula: C36 H50 Cl2 N6 O14 Zn2
• SMILES: [N]12CC(C[N]3[Zn]42([OH2])[O]2c5c(cc(cc5C=3)CC)C=[N]3CC(C[N]5=Cc6c(c(C=1)cc(c6)CC)[O]4[Zn]235[OH2])(C)C)(C)C.N(C)(C)C=O.[O-]Cl(=O)(=O)=O.N(C)(C)C=O.[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: 12.4183 ± 0.0016 Å
• b: 19.863 ± 0.003 Å
• c: 18.096 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4463.6 ± 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: 0.0998
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No