Information card for entry 1556533

Structure parameters

• Formula: C64 H54 B4 F15.5 Fe2 N20 S3
• Calculated formula: C64 H54 B4 F15.5 Fe2 N20 S3
• 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: 9.521 ± 0.0019 Å
• b: 16.723 ± 0.003 Å
• c: 23.621 ± 0.005 Å
• α: 95.29 ± 0.03°
• β: 100.29 ± 0.03°
• γ: 92.93 ± 0.03°
• Cell volume: 3675.9 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1389
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.2905
• Weighted residual factors for all reflections included in the refinement: 0.3308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No