Information card for entry 4121970

Structure parameters

• Common name: jonsc21
• Chemical name: (iPr2PCH2CH2NCH2CH2PiPr2)FeH(CO)
• Formula: C17 H37 Fe N O P2
• Calculated formula: C17 H37 Fe N O P2
• SMILES: [FeH]12([P](CCN2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#[O]
• Title of publication: A molecular iron catalyst for the acceptorless dehydrogenation and hydrogenation of N-heterocycles.
• Authors of publication: Chakraborty, Sumit; Brennessel, William W.; Jones, William D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8564 - 8567
• a: 7.627 ± 0.0008 Å
• b: 8.8684 ± 0.0009 Å
• c: 17.4002 ± 0.0017 Å
• α: 76.1095 ± 0.0019°
• β: 85.395 ± 0.002°
• γ: 65.8753 ± 0.0018°
• Cell volume: 1042.52 ± 0.18 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0429
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No