Information card for entry 4305813

Structure parameters

• Formula: C42 H14 F36 Fe4 N6 O16 S4
• Calculated formula: C42 H14 F36 Fe4 N6 O16 S4
• 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: 21.114 ± 0.002 Å
• b: 17.348 ± 0.002 Å
• c: 17.6397 ± 0.0014 Å
• α: 90°
• β: 101.365 ± 0.006°
• γ: 90°
• Cell volume: 6334.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1689
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No