Information card for entry 1540748

Structure parameters

• Common name: [(18-crown-6)K]2[Fe(C3S5)2]
• Formula: C42 H72 Fe K2 O15 S10
• Calculated formula: C42 H72 Fe K2 O15 S10
• SMILES: [Fe]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[O]1CCCC1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
• Title of publication: A flexible iron(ii) complex in which zero-field splitting is resistant to structural variation
• Authors of publication: Zadrozny, Joseph M.; Greer, Samuel M.; Hill, Stephen; Freedman, Danna E.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 416
• a: 9.666 ± 0.0004 Å
• b: 17.7362 ± 0.0008 Å
• c: 17.9259 ± 0.0007 Å
• α: 90°
• β: 104.302 ± 0.002°
• γ: 90°
• Cell volume: 2977.9 ± 0.2 ų
• Cell temperature: 100.08 K
• Ambient diffraction temperature: 100.08 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No