Information card for entry 7039621

Structure parameters

• Formula: C20 H32 Fe O4 P2
• Calculated formula: C20 H32 Fe O4 P2
• SMILES: [FeH]12([P](C(C)C)(C(C)C)Oc3cccc(c23)O[P]1(C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Direct synthesis of dicarbonyl PCP-iron hydride complexes and catalytic dehydrogenative borylation of styrene.
• Authors of publication: Jiang, Shi; Quintero-Duque, Samuel; Roisnel, Thierry; Dorcet, Vincent; Grellier, Mary; Sabo-Etienne, Sylviane; Darcel, Christophe; Sortais, Jean-Baptiste
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 11101 - 11108
• a: 10.7668 ± 0.0003 Å
• b: 14.0935 ± 0.0004 Å
• c: 14.9686 ± 0.0005 Å
• α: 82.898 ± 0.002°
• β: 87.596 ± 0.002°
• γ: 90.002 ± 0.002°
• Cell volume: 2251.92 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No