Information card for entry 7019528

Structure parameters

• Formula: C86 H74 Cl6 N6 O14 Zn3
• Calculated formula: C86 H74 Cl6 N6 O14 Zn3
• SMILES: C1(c2ccccc2Nc2cccc(c2C)Cl)=[O][Zn]2([OH]C)OC(c3ccccc3Nc3cccc(c3C)Cl)=[O][Zn]34([O]=C(c5ccccc5Nc5cccc(c5C)Cl)O2)(OC(c2ccccc2Nc2cccc(c2C)Cl)=[O][Zn]([OH]C)(OC(c2ccccc2Nc2cccc(c2C)Cl)=[O]3)[O]=C(c2ccccc2Nc2cccc(c2C)Cl)O4)O1
• Title of publication: Structural features of mono- and tri-nuclear Zn(ii) complexes with a non-steroidal anti-inflammatory drug as ligand.
• Authors of publication: Tarushi, Alketa; Totta, Xanthippi; Raptopoulou, Catherine P.; Psycharis, Vassilis; Psomas, George; Kessissoglou, Dimitris P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 7082 - 7091
• a: 14.3955 ± 0.0002 Å
• b: 11.1192 ± 0.0002 Å
• c: 24.9784 ± 0.0004 Å
• α: 90°
• β: 97.75 ± 0.001°
• γ: 90°
• Cell volume: 3961.68 ± 0.11 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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: 0.0863
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No