Information card for entry 4087285

Structure parameters

• Formula: C32 H34 Fe2 N O5 P S3
• Calculated formula: C32 H34 Fe2 N O5 P S3
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)CCCSC)(C#[O])(C#[O])C#[O])([P](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C)(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: 9.8905 ± 0.0011 Å
• b: 11.5016 ± 0.0013 Å
• c: 16.9062 ± 0.0019 Å
• α: 79.062 ± 0.001°
• β: 75.553 ± 0.001°
• γ: 66.87 ± 0.001°
• Cell volume: 1703.6 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No