Information card for entry 7024068

Structure parameters

• Formula: C34 H36 F6 Fe2 O3 P4 S2
• Calculated formula: C34 H36 F6 Fe2 O3 P4 S2
• SMILES: [Fe]1234([Fe]5([H]1)([S]2CC[S]35)([P](C)(C)C)(C#[O])C#[O])([P](C=C[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Isomerization of the hydride complexes [HFe2(SR)2(PR3)(x)(CO)(6-x)]+ (x = 2, 3, 4) relevant to the active site models for the [FeFe]-hydrogenases.
• Authors of publication: Barton, Bryan E.; Zampella, Giuseppe; Justice, Aaron K.; De Gioia, Luca; Rauchfuss, Thomas B.; Wilson, Scott R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 3011 - 3019
• a: 10.818 ± 0.002 Å
• b: 11.253 ± 0.002 Å
• c: 16.208 ± 0.003 Å
• α: 78.473 ± 0.003°
• β: 86.415 ± 0.003°
• γ: 81.525 ± 0.003°
• Cell volume: 1911.1 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No