Information card for entry 7037837

Structure parameters

• Chemical name: compound 3
• Formula: C12 H23 Cl Fe2 O8 P2 S3
• Calculated formula: C12 H23 Cl Fe2 O8 P2 S3
• SMILES: [Fe]123([H][Fe]41([P](C)(C)C)([S]2CSC[S]34)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O].Cl(=O)(=O)(=O)[O-]
• 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: 13.1779 ± 0.0005 Å
• b: 8.7547 ± 0.0003 Å
• c: 20.2242 ± 0.0007 Å
• α: 90°
• β: 103.377 ± 0.001°
• γ: 90°
• Cell volume: 2269.93 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No