Information card for entry 2022999

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquabis(pyridine-κ<i>N</i>)cadmium(II)]-μ~2~-4,4'-(1<i>H</i>-1,2,4-triazole-3,5-diyl)dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''] 4.5-hydrate]
• Formula: C26 H30 Cd N5 O9.5
• Calculated formula: C26 H30 Cd N5 O9.5
• Title of publication: Synthesis and crystal structure of a cadmium(II) coordination polymer based on 4,4'-(1<i>H</i>-1,2,4-triazole-3,5-di-yl)dibenzoate.
• Authors of publication: Popovych, Anastasiia M.; Tsymbal, Liudmyla V.; Khomenko, Dmytro M.; Bargan, Alexandra; Lampeka, Yaroslaw D.; Lampeka, Rostislav D.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 2
• Pages of publication: 128 - 132
• a: 8.1674 ± 0.0005 Å
• b: 12.3033 ± 0.0006 Å
• c: 15.4877 ± 0.0008 Å
• α: 75.226 ± 0.005°
• β: 86.412 ± 0.004°
• γ: 75.346 ± 0.005°
• Cell volume: 1455.89 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes