Information card for entry 7224139

Structure parameters

• Formula: C36 H38 Br2 Cl2 Cu2 N6 O4
• Calculated formula: C36 H38 Br2 Cl2 Cu2 N6 O4
• SMILES: C1(=[O][Cu]23([N](=Cc4c(cc(cc4)N(CC)CC)[O]2[Cu]24([N](=Cc5c(cc(cc5)N(CC)CC)[O]32)NC(c2c(cccc2)Cl)=[O]4)Br)N1)Br)c1c(Cl)cccc1
• Title of publication: Inhibition studies of Helicobacter pylori urease with Schiff base copper(II) complexes
• Authors of publication: You, Zhonglu; Liu, Mingyang; Wang, Cunfang; Sheng, Gui-Hua; Zhao, Xinlu; Qu, Dan; Niu, Fang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.97 ± 0.0006 Å
• b: 16.1782 ± 0.0014 Å
• c: 17.0252 ± 0.0014 Å
• α: 90°
• β: 97.144 ± 0.001°
• γ: 90°
• Cell volume: 1904.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No