Information card for entry 4088405

Structure parameters

• Formula: C20 H28 B2 Br Fe N8
• Calculated formula: C20 H28 B2 Br Fe N8
• SMILES: Br[Fe]123=C4N5C=CN4[B](N4C=2N(CCN2C=3N([B](N3C=1N(C=C3)CC5)(C)C)C=C2)C=C4)(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: 9.6051 ± 0.0002 Å
• b: 8.1176 ± 0.0002 Å
• c: 29.378 ± 0.0007 Å
• α: 90°
• β: 94.962 ± 0.001°
• γ: 90°
• Cell volume: 2282.03 ± 0.09 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: 0.042
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No