Information card for entry 4087289

Structure parameters

• Formula: C28 H25 Fe2 N0 O6 P S2
• Calculated formula: C28 H25 Fe2 O6 P S2
• SMILES: [P]([Fe]12([Fe]3([S]1COC[S]23)(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: A New Route to the Synthesis of Phosphine-Substituted Diiron Aza- and Oxadithiolate Complexes
• Authors of publication: He, Jiao; Deng, Cheng-Long; Li, Yao; Li, Yu-Long; Wu, Yu; Zou, Li-Ke; Mu, Chao; Luo, Qiang; Xie, Bin; Wei, Jian; Hu, Jing-Wen; Zhao, Pei-Hua; Zheng, Wen
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1322
• a: 8.4932 ± 0.0017 Å
• b: 18.346 ± 0.004 Å
• c: 18.907 ± 0.004 Å
• α: 90°
• β: 97.19 ± 0.03°
• γ: 90°
• Cell volume: 2922.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No