Information card for entry 7059479

Structure parameters

• Formula: C22 H36 N14 Ni O6
• Calculated formula: C22 H36 N14 Ni O6
• 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: 9.5039 ± 0.0007 Å
• b: 9.5463 ± 0.0007 Å
• c: 9.7514 ± 0.0008 Å
• α: 78.526 ± 0.006°
• β: 61.114 ± 0.008°
• γ: 71.962 ± 0.007°
• Cell volume: 735.27 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No