Information card for entry 7224146

Structure parameters

• Formula: C15 H13 Cu N3 O S
• Calculated formula: C15 H13 Cu N3 O S
• SMILES: [Cu]12([N](=Cc3c(O2)ccc(c3)C)Cc2[n]1cccc2)N=C=S
• 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: 6.9863 ± 0.0004 Å
• b: 15.379 ± 0.0008 Å
• c: 13.3498 ± 0.0008 Å
• α: 90°
• β: 91.874 ± 0.002°
• γ: 90°
• Cell volume: 1433.57 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No