Information card for entry 7019527

Structure parameters

• Formula: C26 H19 Cl2 N3 O2 Zn
• Calculated formula: C26 H19 Cl2 N3 O2 Zn
• SMILES: [Zn]12(Cl)([n]4cccc5ccc6ccc[n]1c6c45)[O]=C(O2)c1ccccc1Nc1cccc(Cl)c1C
• 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: 9.2336 ± 0.0001 Å
• b: 16.8821 ± 0.0003 Å
• c: 30.6278 ± 0.0005 Å
• α: 90°
• β: 95.596 ± 0.001°
• γ: 90°
• Cell volume: 4751.59 ± 0.13 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: 0.0463
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No