Information card for entry 4305816

Structure parameters

• Formula: C21 H7 F18 Fe N3 O4
• Calculated formula: C21 H7 F18 Fe N3 O4
• SMILES: [Fe]123([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[n]1c(cccc1)c1[n]3c(cc(n1)C(F)(F)F)C(F)(F)F
• 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: 9.6917 ± 0.0013 Å
• b: 16.201 ± 0.002 Å
• c: 17.6106 ± 0.0018 Å
• α: 90°
• β: 109.116 ± 0.006°
• γ: 90°
• Cell volume: 2612.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No