Information card for entry 4518985

Structure parameters

• Formula: C19 H42 Fe N2 O2 P2
• Calculated formula: C19 H42 Fe N2 O2 P2
• SMILES: [FeH]12([P](C(C)C)(C(C)C)CC[NH]2CC[P]1(C(C)C)C(C)C)(N(C)C=O)C#[O]
• Title of publication: Dehydrogenative Synthesis of Carbamates from Formamides and Alcohols Using a Pincer-Supported Iron Catalyst
• Authors of publication: Townsend, Tanya M.; Bernskoetter, Wesley H.; Hazari, Nilay; Mercado, Brandon Q.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10614 - 10624
• a: 8.1133 ± 0.0001 Å
• b: 10.8783 ± 0.0002 Å
• c: 30.3409 ± 0.0005 Å
• α: 90°
• β: 91.993 ± 0.002°
• γ: 90°
• Cell volume: 2676.23 ± 0.07 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No