Information card for entry 7059478

Structure parameters

• Formula: C30 H44 F6 N12 Ni O8 S2
• Calculated formula: C30 H44 F6 N12 Ni O8 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: 8.7256 ± 0.0004 Å
• b: 10.0265 ± 0.0006 Å
• c: 12.205 ± 0.0007 Å
• α: 82.723 ± 0.005°
• β: 72.312 ± 0.005°
• γ: 84.509 ± 0.004°
• Cell volume: 1007.26 ± 0.1 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: 0.0462
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No