Information card for entry 7030333

Structure parameters

• Formula: C20 H24 F6 Fe N4 O8 S2
• Calculated formula: C20 H24 F6 Fe N4 O8 S2
• SMILES: [Fe]1234([OH]Cc5[n]3c(C=[N]2CC)ccc5)[OH]Cc2[n]1c(C=[N]4CC)ccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Anion dependence in the spin-crossover properties of a Fe(II) podand complex.
• Authors of publication: Klug, Christina M.; McDaniel, Ashley M.; Fiedler, Stephanie R.; Schulte, Kelsey A.; Newell, Brian S.; Shores, Matthew P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12577 - 12585
• a: 13.3173 ± 0.0008 Å
• b: 15.4235 ± 0.001 Å
• c: 14.8826 ± 0.0008 Å
• α: 90°
• β: 112.692 ± 0.003°
• γ: 90°
• Cell volume: 2820.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No