Information card for entry 4087286

Structure parameters

• Formula: C31 H25 Fe2 N2 O5 P S2
• Calculated formula: C31 H25 Fe2 N2 O5 P S2
• SMILES: [P]([Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(cc1)C)(C#[O])(C#[O])C#[O])(C#[O])C#[O])(c1ccccc1)(c1ccccn1)c1ccccc1
• 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: 9.2246 ± 0.0009 Å
• b: 10.1918 ± 0.001 Å
• c: 17.257 ± 0.0018 Å
• α: 73.721 ± 0.001°
• β: 77.661 ± 0.001°
• γ: 88.334 ± 0.001°
• Cell volume: 1520.6 ± 0.3 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: 0.0302
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No