Information card for entry 7005863

Structure parameters

• Formula: C38 H32 Cl2 Fe2 O4 P2 S2
• Calculated formula: C38 H32 Cl2 Fe2 O4 P2 S2
• SMILES: [Fe]12([Fe]34([P](c5c([P]3(c3ccccc3)c3ccccc3)cccc5)(c3ccccc3)c3ccccc3)([S]1CCC[S]24)C#[O])(C#[O])(C#[O])C#[O].C(Cl)Cl
• Title of publication: Models of the iron-only hydrogenase: structural studies of chelating diphosphine complexes [Fe2(CO)4(micro-pdt)(kappa2P,P'-diphosphine)].
• Authors of publication: Adam, Fatima I.; Hogarth, Graeme; Richards, Idris; Sanchez, Benjamin E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 24
• Pages of publication: 2495 - 2498
• a: 10.1181 ± 0.0013 Å
• b: 10.9537 ± 0.0014 Å
• c: 17.301 ± 0.002 Å
• α: 90°
• β: 106.262 ± 0.002°
• γ: 90°
• Cell volume: 1840.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No