Information card for entry 7037839

Structure parameters

• Chemical name: compound 5
• Formula: C12 H23 B F4 Fe2 O4 P2 S3
• Calculated formula: C12 H23 B F4 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: 13.2814 ± 0.0007 Å
• b: 17.4609 ± 0.0009 Å
• c: 21.0295 ± 0.0009 Å
• α: 90°
• β: 111.97 ± 0.003°
• γ: 90°
• Cell volume: 4522.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0853
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No