Information card for entry 7048823

Structure parameters

• Chemical name: Tricarbonyl-(m2-ethane-1,2-dithiolato)-(4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione)-di-iron
• Formula: C71 H54 Cl2 Fe4 O12 P4 S4
• Calculated formula: C71 H54 Cl2 Fe4 O12 P4 S4
• Title of publication: Hydrogenase biomimics containing redox-active ligands: Fe₂(CO)₄(μ-edt)(κ²-bpcd) with electron-acceptor 4,5-bis(diphenylphosphino)-4-cyclopenten-1,3-dione (bpcd) as a potential [Fe₄-S₄]_H surrogate.
• Authors of publication: Ghosh, Shishir; Hollingsworth, Nathan; Warren, Mark; Hrovat, David A.; Richmond, Michael G.; Hogarth, Graeme
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 18
• Pages of publication: 6051 - 6060
• a: 8.7205 ± 0.0001 Å
• b: 30.8866 ± 0.0005 Å
• c: 25.4645 ± 0.0006 Å
• α: 90°
• β: 90.917 ± 0.001°
• γ: 90°
• Cell volume: 6857.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No