Information card for entry 2312574

Structure parameters

• Chemical name: Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dibromide
• Formula: C18 H14 Br2 N6 O Zn
• Calculated formula: C18 H14 Br2 N6 O Zn
• Title of publication: Crystal structures, phase transition, and Hirshfeld surface analyses of the bromide and chloride congeners of aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.
• Authors of publication: Dailey, Maegan; Jackson, Eric W.; Ramadhar, Timothy R.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 9
• a: 9.9449 ± 0.0003 Å
• b: 14.1246 ± 0.0004 Å
• c: 14.3921 ± 0.0004 Å
• α: 90°
• β: 93.216 ± 0.002°
• γ: 90°
• Cell volume: 2018.44 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.236
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes