Information card for entry 7005860

Structure parameters

• Formula: C32 H28 Fe2 O4 P2 S2
• Calculated formula: C32 H28 Fe2 O4 P2 S2
• SMILES: [Fe]123([Fe]4([S]2CCC[S]34)(C#[O])(C#[O])C#[O])([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)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: 10.3556 ± 0.0013 Å
• b: 12.1406 ± 0.0015 Å
• c: 12.9298 ± 0.0016 Å
• α: 91.174 ± 0.002°
• β: 98.599 ± 0.002°
• γ: 102.055 ± 0.002°
• Cell volume: 1569.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No