Information card for entry 4087436

Structure parameters

• Formula: C29 H47 F6 Fe2 N P S3
• Calculated formula: C29 H47 F6 Fe2 N P S3
• SMILES: [Fe]12345([S]6[Fe]789%10%11([S]1CC[S]7CC6)[c]1([c]9(C)[c]%10([c]8([c]%111C)C)C)C)([c]1([c]3([c]5([c]4([c]21C)C)C)C)C)C#[N]C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.5318 ± 0.0006 Å
• b: 13.0924 ± 0.0008 Å
• c: 14.0974 ± 0.0009 Å
• α: 90.778 ± 0.001°
• β: 98.47 ± 0.001°
• γ: 95.992 ± 0.001°
• Cell volume: 1729.83 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4087433
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No