Information card for entry 4087287

Structure parameters

• Formula: C21 H18 Fe2 N O5 P S2
• Calculated formula: C21 H18 Fe2 N O5 P S2
• SMILES: N12C[S]3[Fe]4([Fe]3([S]4C1)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)CC2)(C#[O])C#[O]
• 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: 12.5699 ± 0.0006 Å
• b: 10.467 ± 0.0005 Å
• c: 17.8722 ± 0.0009 Å
• α: 90°
• β: 103.976 ± 0.001°
• γ: 90°
• Cell volume: 2281.82 ± 0.19 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No