Information card for entry 7118024

Structure parameters

• Formula: C18 H39 Fe N O3 P2
• Calculated formula: C18 H39 Fe N O3 P2
• SMILES: [FeH]12([P](CC[NH]2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(OC=O)C#[O]
• Title of publication: Selective conversion of glycerol to lactic acid with iron pincer precatalysts
• Authors of publication: Liam S. Sharninghausen; Brandon Q. Mercado; Robert H. Crabtree; Nilay Hazari
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16201
• a: 9.8949 ± 0.0007 Å
• b: 17.1226 ± 0.0012 Å
• c: 13.9266 ± 0.001 Å
• α: 90°
• β: 105.661 ± 0.003°
• γ: 90°
• Cell volume: 2271.9 ± 0.3 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 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: 0.0907
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No