Information card for entry 7043548

Structure parameters

• Formula: C20 H28 Fe N6 O2 P2 S2
• Calculated formula: C20 H28 Fe N6 O2 P2 S2
• SMILES: [Fe]1(Sc2ccccc2S1)([P]12CN3CN(C2)CN(C3)C1)([P]12CN3CN(C2)CN(C3)C1)(C#[O])C#[O]
• Title of publication: Mononuclear Iron Carbonyl Complex [Fe(μ-bdt)(CO)2(PTA)2] with bulky phosphine ligand: A model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential
• Authors of publication: Natarajan, Mookan; Faujdar, Hemlata; Shaikh, M. Mobin M.; Stein, Matthias; Kaur-Ghumaan, Sandeep
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 6.752 ± 0.0002 Å
• b: 20.537 ± 0.0005 Å
• c: 17.4119 ± 0.0005 Å
• α: 90°
• β: 100.934 ± 0.002°
• γ: 90°
• Cell volume: 2370.6 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No