Information card for entry 4122219

Structure parameters

• Formula: C17 H37 Fe N O P2
• Calculated formula: C17 H37 Fe N O P2
• SMILES: [FeH]12([P](CCN1CC[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O]
• Title of publication: Lewis Acid-assisted formic Acid dehydrogenation using a pincer-supported iron catalyst.
• Authors of publication: Bielinski, Elizabeth A.; Lagaditis, Paraskevi O.; Zhang, Yuanyuan; Mercado, Brandon Q.; Würtele, Christian; Bernskoetter, Wesley H.; Hazari, Nilay; Schneider, Sven
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 29
• Pages of publication: 10234 - 10237
• a: 11.3491 ± 0.0006 Å
• b: 12.3027 ± 0.0007 Å
• c: 15.4442 ± 0.0008 Å
• α: 90°
• β: 109.278 ± 0.003°
• γ: 90°
• Cell volume: 2035.48 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No