Information card for entry 7059475

Structure parameters

• Formula: C18 H28 N14 Ni O6
• Calculated formula: C18 H28 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: 9.6235 ± 0.0007 Å
• b: 8.0534 ± 0.0005 Å
• c: 16.8565 ± 0.0012 Å
• α: 90°
• β: 103.297 ± 0.007°
• γ: 90°
• Cell volume: 1271.39 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No