Information card for entry 4327544

Structure parameters

• Formula: C27 H29 Cl N4 O9 Zn2
• Calculated formula: C27 H29 Cl N4 O13 Zn2
• SMILES: [Zn]1234[N](CCc5[n]1cccc5)=Cc1cc(C)cc5c1[O]3[Zn]1([N](CCc3[n]1cccc3)=C5)([O]=C(O2)C)OC(=[O]4)C.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: 8.517 ± 0.002 Å
• b: 17.902 ± 0.002 Å
• c: 19.347 ± 0.002 Å
• α: 90°
• β: 101.15 ± 0.02°
• γ: 90°
• Cell volume: 2894.2 ± 0.8 ų
• Cell temperature: 228 ± 1 K
• Ambient diffraction temperature: 228 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No