Information card for entry 7059358

Structure parameters

• Formula: C52 H50 Cu2 N10 O14
• Calculated formula: C52 H50 Cu2 N10 O14
• SMILES: [Cu]123([OH]C)[N](=C(c4c(nn(c4O1)c1ccc(cc1)N(=O)=O)C)c1ccccc1)N=C(O2)c1c(cccc1)[OH][Cu]12([OH]C)[N](=C(c4c(nn(c4O1)c1ccc(cc1)N(=O)=O)C)c1ccccc1)N=C(O2)c1c(cccc1)[OH]3.CO.CO
• Title of publication: Tuned structure and DNA binding properties of metal complexes based on a new 4-acylpyrazolone derivative
• Authors of publication: Xi, Wei; Song, Fu-Qiang; Xia, Xue-Li; Song, Xue-Qin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2281 - 2290
• a: 10.714 ± 0.0005 Å
• b: 11.3202 ± 0.0006 Å
• c: 11.9538 ± 0.0007 Å
• α: 114.677 ± 0.006°
• β: 91.405 ± 0.004°
• γ: 102.244 ± 0.004°
• Cell volume: 1276.96 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No