Information card for entry 2021441

Structure parameters

• Chemical name: Poly[[(3-aminopyrazin-4-ium-2-carboxylate-κ^2^<i>N</i>^1^,<i>O</i>)di-μ-chlorido-cadmium(II)] monohydrate]
• Formula: C5 H7 Cd Cl2 N3 O3
• Calculated formula: C5 H7 Cd Cl2 N3 O3
• SMILES: [Cd]12([Cl][Cd]3(Cl)(Cl)([Cl]2)OC(=O)c2[n]3cc[nH+]c2N)OC(=O)c2[n]1cc[nH+]c2N.O.O
• Title of publication: Syntheses, supramolecular networks and Hirshfeld surface and thermal analyses of two new cadmium chloride coordination polymers with an <i>N</i>,<i>O</i>-chelating ligand
• Authors of publication: Bouchene, Rafika; Bouacida, Sofiane
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 6.9452 ± 0.0002 Å
• b: 7.8334 ± 0.0001 Å
• c: 9.9918 ± 0.0002 Å
• α: 98.677 ± 0.002°
• β: 97.359 ± 0.001°
• γ: 111.725 ± 0.001°
• Cell volume: 489.093 ± 0.019 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0248
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes