Information card for entry 4070521

Structure parameters

• Formula: C19 H34 Cl2 Fe2 N S2
• Calculated formula: C19 H34 Cl2 Fe2 N S2
• SMILES: [Fe]123456([Fe]([S]1CC)([S]2CC)(Cl)Cl)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)C#[N]C(C)(C)C
• Title of publication: Synthesis and Reactions of Novel Triply Thiolate-Bridged Diiron Complexes [Cp*Fe(μ2-SR)3FeCp*] (Cp*= η5-C5Me5; R = Et, Ph)
• Authors of publication: Chen, Yanhui; Zhou, Yuhan; Qu, Jingping
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 666
• a: 8.9152 ± 0.0003 Å
• b: 16.2139 ± 0.0004 Å
• c: 17.5863 ± 0.0006 Å
• α: 90°
• β: 103.271 ± 0.002°
• γ: 90°
• Cell volume: 2474.22 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No