Information card for entry 7118935

Structure parameters

• Common name: (NIT-2-Pm)Co2(hfac)4
• Formula: C31 H23 Co2 F24 N4 O10
• Calculated formula: C31 H23 Co2 F24 N4 O10
• SMILES: [Co]123(ON4C5=N(=[O][Co]67([O]=C(C(F)(F)F)C=C(O6)C(F)(F)F)([O]=C(C=C(O7)C(F)(F)F)C(F)(F)F)[n]6ccc[n]3c56)C(C)(C)C4(C)C)([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O2)C(F)(F)F
• Title of publication: Syntheses and magnetic properties of a pyrimidyl-substituted nitronyl nitroxide radical and its cobalt(ii) complexes.
• Authors of publication: Wang, Jian; Li, Jia-Nan; Zhang, Shao-Liang; Zhao, Xin-Hua; Shao, Dong; Wang, Xin-Yi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 28
• Pages of publication: 5033 - 5036
• a: 12.6019 ± 0.0007 Å
• b: 20.7451 ± 0.0012 Å
• c: 17.6713 ± 0.0011 Å
• α: 90°
• β: 104.665 ± 0.001°
• γ: 90°
• Cell volume: 4469.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0814
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1921
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No