Information card for entry 4074503

Structure parameters

• Formula: C14 H16 Fe2 O9 S2
• Calculated formula: C14 H16 Fe2 O9 S2
• SMILES: [Fe]12([Fe]3([S]1CCOCCOCCOCC[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Structural Characterization of Metallocrown Ethers Containing Butterfly Fe2S2Cluster Cores. Biomimetic Hydrogen Evolution Catalyzed by Fe2(μ-SCH2CH2OCH2CH2S-μ)(CO)6
• Authors of publication: Song, Li-Cheng; Gao, Jie; Wang, Hu-Ting; Hua, Yu-Juan; Fan, Hong-Tao; Zhang, Xiao-Guang; Hu, Qing-Mei
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 24
• Pages of publication: 5724
• a: 11.3991 ± 0.001 Å
• b: 14.296 ± 0.0016 Å
• c: 14.8001 ± 0.0011 Å
• α: 68.146 ± 0.001°
• β: 68.994 ± 0.001°
• γ: 88.697 ± 0.002°
• Cell volume: 2072.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No