Information card for entry 7119205

Structure parameters

• Formula: C20 H17 Fe2 O4 P S4
• Calculated formula: C20 H17 Fe2 O4 P S4
• SMILES: [Fe]123([Fe]4([S]1CC[S]24)([P](C(=[S]3)SC)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: Reduced thione ligation is preferred over neutral phosphine ligation in diiron biomimics regarding electronic functionality: a spectroscopic and computational investigation.
• Authors of publication: Yen, Tao-Hung; He, Zong-Cheng; Lee, Gene-Hsiang; Tseng, Mei-Chun; Shen, Yu-Hsuan; Tseng, Tien-Wen; Liaw, Wen-Feng; Chiang, Ming-Hsi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 332 - 335
• a: 9.6554 ± 0.0004 Å
• b: 16.4735 ± 0.0008 Å
• c: 14.8482 ± 0.0008 Å
• α: 90°
• β: 103.663 ± 0.0014°
• γ: 90°
• Cell volume: 2294.9 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0341
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0551
• 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