Information card for entry 4070520

Structure parameters

• Formula: C26 H45 Fe2 S3
• Calculated formula: C26 H45 Fe2 S3
• SMILES: [Fe]1234567([Fe]89%10%11([S]1CC)([S]2CC)([S]3CC)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)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: 10.3794 ± 0.0011 Å
• b: 17.0781 ± 0.0018 Å
• c: 15.4868 ± 0.0017 Å
• α: 90°
• β: 92.412 ± 0.002°
• γ: 90°
• Cell volume: 2742.8 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No