Information card for entry 4514792

Structure parameters

• Formula: C40 H48 B2 Fe N12
• Calculated formula: C40 H48 B2 Fe N12
• SMILES: [Fe]1234(=C5N6C=CN5CCN5C=1N(C=C5)[B](C)(C)N1C=4N(C=C1)CCN1C=3N(C=C1)[B]6(C)C)N(c1ccc(cc1)C)N=NN2c1ccc(C)cc1.c1ccccc1
• Title of publication: Elucidation of the Reaction Mechanism of C₂ + N₁ Aziridination from Tetracarbene Iron Catalysts.
• Authors of publication: Isbill, Sara B.; Chandrachud, Preeti P.; Kern, Jesse L.; Jenkins, David M.; Roy, Sharani
• Journal of publication: ACS catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6223 - 6233
• a: 20.1074 ± 0.0019 Å
• b: 16.9145 ± 0.0016 Å
• c: 25.426 ± 0.002 Å
• α: 90°
• β: 108.024 ± 0.001°
• γ: 90°
• Cell volume: 8223.2 ± 1.3 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: 0.0699
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.539
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No