Information card for entry 4119402

Structure parameters

• Formula: C20 H23 Cl F6 Fe N P2
• Calculated formula: C20 H23 Cl F6 Fe N P2
• SMILES: [Fe]12(Cl)([P](C)(C)C)([P](C)(C)C)[N](=Cc3c1c(F)c(F)cc3F)Cc1c2c(F)c(F)c(F)c1
• Title of publication: Selective Extraction of N2 from Air by Diarylimine Iron Complexes
• Authors of publication: Erika R. Bartholomew; Emily C. Volpe; Peter T. Wolczanski; Emil B. Lobkovsky; Thomas R. Cundari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3511 - 3527
• a: 10.6916 ± 0.0009 Å
• b: 8.1275 ± 0.0007 Å
• c: 26.737 ± 0.002 Å
• α: 90°
• β: 100.653 ± 0.004°
• γ: 90°
• Cell volume: 2283.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No