Information card for entry 7021255

Structure parameters

• Formula: C34 H31 Fe2 N O4 P2 S2
• Calculated formula: C34 H31 Fe2 N O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]2CCC[S]34)(C#[O])(C#[O])C#[O])([P](N(CC=C)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Models of the iron-only hydrogenase: a comparison of chelate and bridge isomers of Fe2(CO)4{Ph2PN(R)PPh2}(μ-pdt) as proton-reduction catalysts.
• Authors of publication: Ghosh, Shishir; Hogarth, Graeme; Hollingsworth, Nathan; Holt, Katherine B.; Richards, Idris; Richmond, Michael G.; Sanchez, Ben E.; Unwin, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6775 - 6792
• a: 9.8036 ± 0.0006 Å
• b: 17.9672 ± 0.0012 Å
• c: 18.4965 ± 0.0012 Å
• α: 90°
• β: 100.919 ± 0.001°
• γ: 90°
• Cell volume: 3199 ± 0.4 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No