Information card for entry 2021089

Structure parameters

• Chemical name: (2,2'-Biquinoline-κ^2^<i>N</i>,<i>N</i>')(carbamoylcyanonitrosomethanide-\ κ^2^<i>N</i>,<i>O</i>)chloridocopper(II) acetonitrile monosolvate
• Formula: C23 H17 Cl N6 O2
• Calculated formula: C23 H17 Cl Cu N6 O2
• SMILES: [Cu]12(Cl)([O]=C(C(=N2=O)C#N)N)[n]2c(c3[n]1c1c(cc3)cccc1)ccc1c2cccc1.N#CC
• Title of publication: A Cu^II^ complex with an carbamoylcyanonitrosomethanide ligand formed <i>in situ</i> by the nucleophilic addition of water to dicyanonitrosomethanide: structure, spectral and magnetic properties
• Authors of publication: Potočňák, Ivan; Bukrynov, Oleksandr; Kliuikov, Andrii; Čižmár, Erik; Vitushkina, Svitlana; Váhovská, Lucia; Dušek, Michal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 584 - 589
• a: 11.8203 ± 0.0001 Å
• b: 9.1276 ± 0.0001 Å
• c: 21.1575 ± 0.0001 Å
• α: 90°
• β: 100.468 ± 0.001°
• γ: 90°
• Cell volume: 2244.71 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes