Information card for entry 4126256

Structure parameters

• Formula: C19 H27 F12 Fe N8 P2
• Calculated formula: C19 H27 F12 Fe N8 P2
• SMILES: [Fe]1234([n]5ccccc5C[N]51CC[N]2(CC[N]3(C)CC5)Cc1[n]4cccc1)N=N#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Generation, spectroscopic and chemical characterization of an octahedral iron (V) - nitrido species with a neutral ligand platform.
• Authors of publication: Sabenya, Gerard; Lazaro, Laura; Gamba, Ilaria; Martin-Diaconescu, Vlad; Andris, Erik; Weyhermüller, Thomas; Neese, Frank; Roithova, Jana; Bill, Eckhard; Lloret-Fillol, Julio; Costas, Miquel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 11.312 ± 0.006 Å
• b: 10.407 ± 0.005 Å
• c: 22.323 ± 0.011 Å
• α: 90°
• β: 91.837 ± 0.009°
• γ: 90°
• Cell volume: 2627 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1589
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No