Information card for entry 4069767

Structure parameters

• Formula: C54 H40 Cl2 Fe2 O5 P2 S2
• Calculated formula: C53 H38 Fe2 O5 P2 S2
• SMILES: [Fe]123([S]([Fe]4([S]1c1ccccc1)([P](c1c(C4=O)cccc1)(c1ccccc1)c1ccccc1)([O]=C3c1c([P]2(c2ccccc2)c2ccccc2)cccc1)C#[O])c1ccccc1)(C#[O])C#[O]
• Title of publication: Oxidative Addition of Thioesters to Iron(0): Active-Site Models for Hmd, Nature’s Third Hydrogenase
• Authors of publication: Royer, Aaron M.; Rauchfuss, Thomas B.; Gray, Danielle L.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3618
• a: 20.7811 ± 0.0004 Å
• b: 21.3554 ± 0.0004 Å
• c: 22.55 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10007.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No