Information card for entry 4102168

Structure parameters

• Common name: [SiPiPr3]Fe(NHTol)
• Formula: C43 H62 Fe N P3 Si
• Calculated formula: C43 H62 Fe N P3 Si
• SMILES: [Fe]123(Nc4ccc(cc4)C)[P](c4c([Si]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)(C(C)C)C(C)C
• Title of publication: Catalytic N-N Coupling of Aryl Azides To Yield Azoarenes via trigonal Bipyramid Iron-Nitrene Intermediates
• Authors of publication: Neal P. Mankad; Peter Müller; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4083 - 4085
• a: 13.4209 ± 0.0018 Å
• b: 14.619 ± 0.002 Å
• c: 21.192 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4157.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No