Information card for entry 7059477

Structure parameters

• Formula: C20 H28 F6 N12 Ni O6 S2
• Calculated formula: C20 H28 F6 N12 Ni O6 S2
• SMILES: [Ni]12([NH]=C(N(C)C)n3[n]1ccc3)([NH]=C(n1[n]2ccc1)N(C)C)([n]1ccc[nH]1)[n]1[nH]ccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Nickel(ii)-mediated cyanamide‒pyrazole coupling highlights distinct reactivity of NCNR2 and NCR nitrile ligands
• Authors of publication: Zelenkov, Lev E.; Kuznetsov, Maxim L.; Andrusenko, Elena V.; Avdontceva, Margarita S.; Starova, Galina L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 6979 - 6991
• a: 25.009 ± 0.002 Å
• b: 9.6962 ± 0.0004 Å
• c: 17.1351 ± 0.0017 Å
• α: 90°
• β: 131.427 ± 0.016°
• γ: 90°
• Cell volume: 3115.5 ± 0.9 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No