Information card for entry 7059476

Structure parameters

• Formula: C24 H36 F6 N12 Ni O6 S2
• Calculated formula: C24 H36 F6 N12 Ni O6 S2
• 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: 9.638 ± 0.0006 Å
• b: 10.2071 ± 0.0009 Å
• c: 10.3141 ± 0.0009 Å
• α: 101.057 ± 0.008°
• β: 101.885 ± 0.006°
• γ: 111.644 ± 0.007°
• Cell volume: 882.01 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No