Information card for entry 4119401

Structure parameters

• Formula: C20 H23 F6 Fe N3 P2
• Calculated formula: C20 H23 F6 Fe N3 P2
• SMILES: [Fe]12([N](=Cc3c1c(F)c(F)cc3F)Cc1cc(F)c(F)c(F)c21)([N]#N)([P](C)(C)C)[P](C)(C)C
• 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: 19.0597 ± 0.0007 Å
• b: 9.1733 ± 0.0004 Å
• c: 15.7972 ± 0.001 Å
• α: 90°
• β: 121.845 ± 0.001°
• γ: 90°
• Cell volume: 2346.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No