Information card for entry 7037840

Structure parameters

• Chemical name: compound 8
• Formula: C13 H22 D F3 Fe2 O7 P2 S4
• Calculated formula: C13 H22 D F3 Fe2 O7 P2 S4
• SMILES: [Fe]123([Fe]4([P](C)(C)C)([S]1CSC[S]24)(C#[O])(C#[O])[2H]3)([P](C)(C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, characterization, and H/D exchange of μ-hydride-containing [FeFe]-hydrogenase subsite models formed by protonation reactions of (μ-TDT)Fe2(CO)4(PMe3)2 (TDT = SCH2SCH2S) with protic acids.
• Authors of publication: Song, Li-Cheng; Zhu, An-Guo; Guo, Yuan-Qiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5021 - 5029
• a: 11.214 ± 0.002 Å
• b: 18.025 ± 0.004 Å
• c: 13.72 ± 0.003 Å
• α: 90°
• β: 112.3 ± 0.03°
• γ: 90°
• Cell volume: 2565.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No