Information card for entry 4087440

Structure parameters

• Formula: C14 H23 Fe S3
• Calculated formula: C14 H23 Fe S3
• SMILES: [Fe]123456([S](CCS2)CCS1)[c]1([c]3([c]5([c]4([c]61C)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: 8.3064 ± 0.0004 Å
• b: 25.9577 ± 0.0014 Å
• c: 22.4648 ± 0.0013 Å
• α: 90°
• β: 91.214 ± 0.004°
• γ: 90°
• Cell volume: 4842.7 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1214
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2247
• 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