Information card for entry 7005861

Structure parameters

• Formula: C41 H41 Cl2 Fe2 O3 P3 S2
• Calculated formula: C41 H41 Cl2 Fe2 O3 P3 S2
• SMILES: [Fe]1234([Fe]5([P](CC[P]2(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([S]3CCC[S]45)(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: 9.4439 ± 0.0008 Å
• b: 9.6258 ± 0.0009 Å
• c: 22.437 ± 0.002 Å
• α: 99.783 ± 0.001°
• β: 95.331 ± 0.002°
• γ: 94.278 ± 0.002°
• Cell volume: 1992.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No