Information card for entry 1566108

Structure parameters

• Formula: C22 H22 N4 O8 Zn
• Calculated formula: C22 H14 N4 O8 Zn
• SMILES: [Zn]1234([n]5ccccc5c5cccc([n]15)c1[n]2cccc1)OC(=O)c1cccc([n]31)C(=O)O4.O.O.O.O
• Title of publication: Synthesis, crystal structure, and density functional theory study of a zinc(II) complex containing terpyridine and pyridine-2,6-dicarboxylic acid ligands: Analysis of the interactions with amoxicillin
• Authors of publication: Tella, Adedibu C.; Obaleye, Joshua A.; Olawale, Margaret D.; Vianney Ngororabanga, Jean Marie; Ogunlaja, Adeniyi S.; Bourne, Susan A.
• Journal of publication: Comptes Rendus Chimie
• Year of publication: 2019
• Journal volume: 22
• Journal issue: 1
• Pages of publication: 3 - 12
• a: 8.431 ± 0.003 Å
• b: 12.696 ± 0.004 Å
• c: 21.701 ± 0.007 Å
• α: 85.465 ± 0.007°
• β: 84.808 ± 0.006°
• γ: 82.95 ± 0.007°
• Cell volume: 2290.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No