Information card for entry 4305814

Structure parameters

• Formula: C16 H6 F12 N3 Ni O4 S2
• Calculated formula: C16 H6 F12 N3 Ni O4 S2
• Title of publication: Ni(II) and hs-Fe(II) Complexes of a Paramagnetic Thiazyl Ligand, and Decomposition Products of the Iron Complex, Including an Fe(III) Tetramer
• Authors of publication: Nigel G. R. Hearns; Elisabeth M. Fatila; Rodolphe Clérac; Michael Jennings; Kathryn E. Preuss
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10330 - 10341
• a: 8.7938 ± 0.0009 Å
• b: 16.3657 ± 0.001 Å
• c: 15.598 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2244.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No