Information card for entry 4107186

Structure parameters

• Formula: C78 H58 F12 Fe N11 O1.5 P2
• Calculated formula: C78 H58 F12 Fe N11 O1.5 P2
• SMILES: [Fe]123([N]#CC)([N]#CC)=C4N5C(=C(N4CN4C=1N(C(=C4c1ccccc1)c1ccccc1)CCN1C=2N(C(=C1c1ccccc1)c1ccccc1)CN1C=3N(C(=C1c1ccccc1)c1ccccc1)CC5)c1ccccc1)c1ccccc1.N#CC.CCOCC.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis of Aziridines from Alkenes and Aryl Azides with a Reusable Macrocyclic Tetracarbene Iron Catalyst
• Authors of publication: S. Alan Cramer; David M. Jenkins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19342 - 19345
• a: 20.4 ± 0.002 Å
• b: 16.8402 ± 0.0018 Å
• c: 21.336 ± 0.002 Å
• α: 90°
• β: 92.337 ± 0.002°
• γ: 90°
• Cell volume: 7323.7 ± 1.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No