Information card for entry 2020846

Structure parameters

• Chemical name: Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]bis(dicyanamido-κ<i>N</i>^1^)cadmium(II)
• Formula: C28 H20 Cd N18
• Calculated formula: C28 H20 Cd N18
• SMILES: [Cd]12([n]3nc(n(N)c3c3[n]1cccc3)c1ncccc1)(N=C=NC#N)([n]1nc(n(N)c1c1[n]2cccc1)c1ncccc1)N=C=NC#N
• Title of publication: Three zinc(II) and cadmium(II) complexes containing 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole and polynitrile ligands: synthesis, molecular and supramolecular structures, and photoluminescence properties
• Authors of publication: Setifi, Zouaoui; Zambon, Daniel; Setifi, Fatima; El-Ghozzi, Malika; Mahiou, Rachid; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• a: 8.7209 ± 0.0004 Å
• b: 8.7949 ± 0.0004 Å
• c: 10.349 ± 0.0004 Å
• α: 91.966 ± 0.002°
• β: 94.945 ± 0.002°
• γ: 112.682 ± 0.002°
• Cell volume: 727.67 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes