Information card for entry 4087281

Structure parameters

• Formula: C30 H30 Fe2 N O5 P S2
• Calculated formula: C30 H30 Fe2 N O5 P S2
• SMILES: N1(C[S]2[Fe]3([Fe]2([S]3C1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O])CCC(C)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: 10.542 ± 0.003 Å
• b: 11.178 ± 0.004 Å
• c: 13.744 ± 0.004 Å
• α: 77.07 ± 0.003°
• β: 89.276 ± 0.004°
• γ: 80.46 ± 0.004°
• Cell volume: 1556.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No