Information card for entry 4327543

Structure parameters

• Formula: C25 H25 Cl N4 O9 Zn2
• Calculated formula: C29 H27 Cl N4 O10 Zn2
• SMILES: [Zn]1234[N](CCc5[n]1cccc5)=Cc1cc(C)cc5c1[O]3[Zn]13([N](CCc6[n]1cccc6)=C5)([O]=CO2)[O]4C=[O][Zn]1245[N](CCc6[n]1cccc6)=Cc1cc(C)cc6c1[O]5[Zn]1([N](CCc5[n]1cccc5)=C6)([O]=CO2)[O]4C=[O]3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and Structural Characterization of Di- and Tetranuclear Zinc Complexes with Phenolate and Carboxylate Bridges. Correlations between 13C NMR Chemical Shifts and Carboxylate Binding Modes
• Authors of publication: Bao-Hui Ye; Xiao-Yuan Li; Ian D. Williams; Xiao-Ming Chen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6426 - 6431
• a: 11.214 ± 0.001 Å
• b: 11.888 ± 0.001 Å
• c: 11.925 ± 0.001 Å
• α: 74.88 ± 0.01°
• β: 64.28 ± 0.01°
• γ: 82.22 ± 0.01°
• Cell volume: 1382.2 ± 0.2 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 2.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No