Information card for entry 2022462

Structure parameters

• Chemical name: Dichloridobis(4-{[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^]methyl}benzoic acid)copper(II) methanol sesquisolvate hemihydrate
• Formula: C31.5 H29 Cl2 Cu N6 O6
• Calculated formula: C31.5 H29 Cl2 Cu N6 O6
• Title of publication: Synthesis, structure and <i>in vitro</i> biological properties of a new copper(II) complex with 4-{[3-(pyridin-2-yl)-1<i>H</i>-pyrazol-1-yl]methyl}benzoic acid
• Authors of publication: Li, Xinhua; Niu, Mengyuan; Wang, Ai; Lu, Liping; Englert, Ulli; Feng, Sisi; Zhang, Lizhen; Yuan, Caixia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• Pages of publication: 641 - 648
• a: 8.4226 ± 0.0005 Å
• b: 13.4978 ± 0.0008 Å
• c: 15.206 ± 0.0008 Å
• α: 74.26 ± 0.002°
• β: 82.358 ± 0.002°
• γ: 75.781 ± 0.002°
• Cell volume: 1608.84 ± 0.16 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes