Information card for entry 2021442

Structure parameters

• Chemical name: Poly[2-amino-3-carboxypyrazin-1-ium [(3-aminopyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)di-μ-chlorido-cadmium(II)] monohydrate]
• Formula: C10 H12 Cd Cl2 N6 O5
• Calculated formula: C10 H12 Cd Cl2 N6 O5
• SMILES: [Cd]12([Cl][Cd]3([Cl]2)(Cl)(Cl)OC(=O)c2[n]3ccnc2N)OC(=O)c2[n]1ccnc2N.O=C(O)c1ncc[nH+]c1N.O.O=C(O)c1ncc[nH+]c1N.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: 7.2637 ± 0.0002 Å
• b: 17.7011 ± 0.0005 Å
• c: 24.3144 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3126.24 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes