Information card for entry 4333546

Structure parameters

• Formula: C26 H27 F6 Fe N5 O6 S2
• Calculated formula: C26 H27 F6 Fe N5 O6 S2
• SMILES: C1CC[N]2(Cc3cccc[n]3[Fe]342([N]1(Cc1cccc[n]31)Cc1cccc[n]41)OS(=O)(=O)C(F)(F)F)CC#C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Iron Coordination Chemistry with New Ligands Containing Triazole and Pyridine Moieties. Comparison of the Coordination Ability of the N-Donors
• Authors of publication: Nathalie Ségaud; Jean-Noël Rebilly; Katell Sénéchal-David; Régis Guillot; Laurianne Billon; Jean-Pierre Baltaze; Jonathan Farjon; Olivia Reinaud; Frédéric Banse
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 691 - 700
• a: 38.818 ± 0.003 Å
• b: 8.5013 ± 0.0006 Å
• c: 19.9136 ± 0.0018 Å
• α: 90°
• β: 110.279 ± 0.002°
• γ: 90°
• Cell volume: 6164.2 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0969
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No