Information card for entry 1556531

Structure parameters

• Formula: C64 H54 B4 F16 Fe2 N20 O3
• Calculated formula: C64 H54 B4 F16 Fe2 N20 O3
• Title of publication: Investigation of the Spin Crossover Properties of Three Dinulear Fe(II) Triple Helicates by Variation of the Steric Nature of the Ligand Type
• Authors of publication: Craze, A.R.; Sciortino, N.F.; Badbhade, M.M.; Kepert, C.J.; Marjo, C.E.; Li, F.
• Journal of publication: Inorganics
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 62
• a: 13.837 ± 0.003 Å
• b: 13.855 ± 0.003 Å
• c: 20.684 ± 0.004 Å
• α: 77.43 ± 0.03°
• β: 77.58 ± 0.03°
• γ: 86.73 ± 0.03°
• Cell volume: 3779.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No