Information card for entry 7049505

Structure parameters

• Formula: C41 H41 Cl2 Fe2 O3 P3 S2
• Calculated formula: C41 H41 Cl2 Fe2 O3 P3 S2
• Title of publication: Models of the iron-only hydrogenase enzyme: structure, electrochemistry and catalytic activity of Fe₂(CO)₃(μ-dithiolate)(μ,κ¹,κ²-triphos).
• Authors of publication: Unwin, David G.; Ghosh, Shishir; Ridley, Faith; Richmond, Michael G.; Holt, Katherine B.; Hogarth, Graeme
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 18
• Pages of publication: 6174 - 6190
• a: 9.4439 ± 0.0008 Å
• b: 9.6258 ± 0.0009 Å
• c: 22.437 ± 0.002 Å
• α: 99.783 ± 0.001°
• β: 95.331 ± 0.002°
• γ: 94.278 ± 0.002°
• Cell volume: 1992.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No