Information card for entry 7109853

Structure parameters

• Formula: C18 H6 F12 N3 Ni O5 S2
• Calculated formula: C18 H6 F12 N3 Ni O5 S2
• SMILES: [Ni]123(N4C(=NSS4)c4oc5ccccc5[n]14)([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)[O]=C(C=C(O3)C(F)(F)F)C(F)(F)F
• Title of publication: McConnell I mechanism promotes ferromagnetic interactions between pi-stacked Ni(II)-thiazyl complexes
• Authors of publication: Elisabeth M. Fatila; Rodolphe Clerac; Michael Jennings; Kathryn E. Preuss
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9431
• a: 33.536 ± 0.007 Å
• b: 37.345 ± 0.008 Å
• c: 7.4812 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9369 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No