Information card for entry 4088406

Structure parameters

• Formula: C26 H34 B2 Fe N8
• Calculated formula: C26 H34 B2 Fe N8
• SMILES: c1ccccc1.[Fe]123=C4N5C=CN4CCN4C=1N(C=C4)[B](N1C=2N(C=C1)CCN1C=3N(C=C1)[B]5(C)C)(C)C
• Title of publication: Synthesis of Fully Aliphatic Aziridines with a Macrocyclic Tetracarbene Iron Catalyst
• Authors of publication: Chandrachud, Preeti P.; Bass, Heather M.; Jenkins, David M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1652
• a: 34.159 ± 0.003 Å
• b: 8.1549 ± 0.0007 Å
• c: 22.564 ± 0.002 Å
• α: 90°
• β: 123.356 ± 0.001°
• γ: 90°
• Cell volume: 5250.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No