Information card for entry 2239419

Structure parameters

• Chemical name: Diaquabis[5-(2-pyrazin-2-yl)tetrazolato]copper(II)‒pyrazine-2-carbonitrile (1/2)
• Formula: C20 H16 Cu N18 O2
• Calculated formula: C20 H16 Cu N18 O2
• SMILES: c12c3cncc[n]3[Cu]3(n2nnn1)([n]1c(c2n3nnn2)cncc1)([OH2])[OH2].C(#N)c1nccnc1.C(#N)c1cnccn1
• Title of publication: Diaquabis[5-(2-pyrazin-2-yl)tetrazolato]copper(II)‒pyrazine-2-carbonitrile (1/2)
• Authors of publication: Bensegueni, Mohamed Abdellatif; Cherouana, Aouatef; Dahaoui, Slimane; Boudraa, Issam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: m80 - m81
• a: 13.591 ± 0.002 Å
• b: 12.784 ± 0.003 Å
• c: 7.216 ± 0.002 Å
• α: 90°
• β: 104.93 ± 0.02°
• γ: 90°
• Cell volume: 1211.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes