Information card for entry 7049504

Structure parameters

• Formula: C46 H44.5 Fe2 N O3.25 P3 S2
• Calculated formula: C46 H44 Fe2 N O3.25 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: 47.771 ± 0.009 Å
• b: 11.747 ± 0.002 Å
• c: 15.183 ± 0.003 Å
• α: 90°
• β: 97.984 ± 0.004°
• γ: 90°
• Cell volume: 8438 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No