Information card for entry 4107608

Structure parameters

• Formula: C13 H27 Br F6 Fe N8 O P
• Calculated formula: C13 H27 Br F6 Fe N8 O P
• SMILES: [Br-].[Fe]1234([n]5c(cccc5C(C[NH2]3)(C[NH2]4)C)C(C[NH2]1)(C[NH2]2)C)N=N#N.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Gas-Phase C-H and N-H Bond Activation by a High Valent Nitrido-Iron Dication and NH-Transfer to Activated Olefins
• Authors of publication: Maria Schlangen; Johannes Neugebauer; Markus Reiher; Detlef Schröder; Jesús Pitarch López; Marco Haryono; Frank W. Heinemann; Andreas Grohmann; Helmut Schwarz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4285 - 4294
• a: 7.6579 ± 0.0002 Å
• b: 10.7787 ± 0.0002 Å
• c: 13.3012 ± 0.0003 Å
• α: 74.476 ± 0.002°
• β: 85.09 ± 0.002°
• γ: 89.894 ± 0.002°
• Cell volume: 1053.72 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No