Information card for entry 1540750

Structure parameters

• Common name: (Bu4N)2[Fe(C3S5)2]
• Formula: C38 H72 Fe N2 S10
• Calculated formula: C38 H72 Fe N2 S10
• SMILES: [Fe]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 8.573 ± 0.0005 Å
• b: 32.0602 ± 0.0017 Å
• c: 17.6411 ± 0.0009 Å
• α: 90°
• β: 98.509 ± 0.003°
• γ: 90°
• Cell volume: 4795.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 5
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No