Information card for entry 7039623

Structure parameters

• Formula: C30 H40 Fe2 O10 P2
• Calculated formula: C30 H40 Fe2 O10 P2
• SMILES: C(#[O])[Fe](C#[O])(C#[O])(C#[O])[P](C(C)(C)C)(C(C)(C)C)Oc1cccc(c1)O[P](C(C)(C)C)(C(C)(C)C)[Fe](C#[O])(C#[O])(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: 14.749 ± 0.002 Å
• b: 16.1056 ± 0.0019 Å
• c: 15.644 ± 0.002 Å
• α: 90°
• β: 113.242 ± 0.004°
• γ: 90°
• Cell volume: 3414.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No