Information card for entry 4074502

Structure parameters

• Formula: C20 H16 Fe4 O14 S4
• Calculated formula: C20 H16 Fe4 O14 S4
• SMILES: [Fe]12([Fe]3([S]1CCOCC[S]1[Fe]4([Fe]1([S]4CCOCC[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(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: 15.933 ± 0.005 Å
• b: 10.426 ± 0.003 Å
• c: 38.005 ± 0.011 Å
• α: 90°
• β: 95.643 ± 0.005°
• γ: 90°
• Cell volume: 6283 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1157
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No