Information card for entry 7005865

Structure parameters

• Formula: C48 H45 Fe2 O4 P3 S2
• Calculated formula: C48 H45 Fe2 O4 P3 S2
• SMILES: [Fe]12([Fe]34([P](CC(C[P]3(c3ccccc3)c3ccccc3)(CP(c3ccccc3)c3ccccc3)C)(c3ccccc3)c3ccccc3)([S]1CCC[S]24)C#[O])(C#[O])(C#[O])C#[O]
• 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: 23.707 ± 0.002 Å
• b: 16.7698 ± 0.0014 Å
• c: 11.2147 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4458.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No