Information card for entry 7021258

Structure parameters

• Formula: C34 H31 Fe2 N O4 P2 S2
• Calculated formula: C34 H31 Fe2 N O4 P2 S2
• SMILES: [Fe]123([Fe]4([P](N([P]1(c1ccccc1)c1ccccc1)CC=C)(c1ccccc1)c1ccccc1)([S]2CCC[S]34)(C#[O])C#[O])(C#[O])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: 8.8977 ± 0.0005 Å
• b: 10.2309 ± 0.0006 Å
• c: 19.2787 ± 0.0011 Å
• α: 89.014 ± 0.001°
• β: 79.557 ± 0.001°
• γ: 75.428 ± 0.001°
• Cell volume: 1669.64 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No