Information card for entry 2022389

Structure parameters

• Chemical name: Dichlorido[3,5-dimethyl-1-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-pyrazole-κ<i>N</i>^2^]zinc(II)
• Formula: C10 H11 Cl2 N3 Zn
• Calculated formula: C10 H11 Cl2 N3 Zn
• SMILES: [Zn]1(Cl)(Cl)[n]2n(c3[n]1cccc3)c(cc2C)C
• Title of publication: Zinc(II) and nickel(II) complexes of 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole: relationship between fluorescence and crystal packing
• Authors of publication: Małecka, Magdalena; Kusz, Joachim; Mayer, Peter; Sobiesiak, Marta; Budzisz, Elzbieta
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• a: 7.4115 ± 0.0004 Å
• b: 8.5345 ± 0.0004 Å
• c: 10.779 ± 0.0005 Å
• α: 89.682 ± 0.004°
• β: 72.145 ± 0.005°
• γ: 71.405 ± 0.005°
• Cell volume: 611.87 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes