Information card for entry 7037836

Structure parameters

• Chemical name: compound 1
• Formula: C12 H22 Fe2 O4 P2 S3
• Calculated formula: C12 H22 Fe2 O4 P2 S3
• 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: 17.214 ± 0.009 Å
• b: 10.277 ± 0.005 Å
• c: 12.324 ± 0.006 Å
• α: 90°
• β: 100.177 ± 0.006°
• γ: 90°
• Cell volume: 2145.9 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No