Information card for entry 4087438

Structure parameters

• Formula: C28 H46 Fe3 S6
• Calculated formula: C28 H46 Fe3 S6
• SMILES: [c]12([c]3([c]4([c]5([c]1([Fe]1672345[S]2CC[S]6CC[S]1[Fe]1372[S]2CC[S]4CC[S]1[Fe]1567324[c]2([c]7([c]6([c]5([c]12C)C)C)C)C)C)C)C)C)C
• Title of publication: Synthesis and Reactivity of Thioether-Dithiolate-Bridged Multi-iron Complexes
• Authors of publication: Li, Ying; Zhang, Yahui; Yang, Dawei; Li, Yang; Sun, Puhua; Wang, Baomin; Qu, Jingping
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1661
• a: 12.5309 ± 0.0009 Å
• b: 12.6212 ± 0.0008 Å
• c: 10.2845 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1626.55 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No