Information card for entry 2019463

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^](dicyanamido-κ<i>N</i>)copper(II)]-μ~2~-dicyanamido-κ^2^<i>N</i>:<i>N</i>']
• Formula: C16 H10 Cu N12
• Calculated formula: C16 H10 Cu N12
• SMILES: [Cu]1([n]2nc(n(c2c2[n]1cccc2)N)c1ncccc1)(N=C=NC#N)(N=C=NC#N)[N]#CN=C=N[Cu]1([n]2nc(n(c2c2[n]1cccc2)N)c1ncccc1)N=C=NC#N
• Title of publication: <i>catena</i>-Poly[[[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^](dicyanamido-κ<i>N</i>)copper(II)]-μ~2~-dicyanamido-κ^2^<i>N</i>:<i>N</i>']: coordination polymer chains linked into a bilayer by hydrogen bonds and π‒π stacking interactions
• Authors of publication: Setifi, Zouaoui; Setifi, Fatima; Saadi, Mohamed; Rouag, Djamil-Azzeddine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: 359 - 363
• a: 7.5946 ± 0.0005 Å
• b: 8.4284 ± 0.0005 Å
• c: 14.1106 ± 0.0008 Å
• α: 96.668 ± 0.004°
• β: 101.019 ± 0.005°
• γ: 102.962 ± 0.004°
• Cell volume: 851.96 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes