Information card for entry 4340547

Structure parameters

• Common name: jjs LmFeN
• Formula: C50 H58 B Fe N7 O
• Calculated formula: C50 H58 B Fe N7 O
• SMILES: [Fe]123456(N7[CH]3=[CH]4[CH]5=[CH]67)=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C.CCOCC
• Title of publication: Reaction of an Iron(IV) Nitrido Complex with Cyclohexadienes: Cycloaddition and Hydrogen-Atom Abstraction.
• Authors of publication: Lee, Wei-Tsung; Juarez, Ruth A.; Scepaniak, Jeremiah J.; Muñoz, 3rd, Salvador B; Dickie, Diane A.; Wang, Haobin; Smith, Jeremy M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8425 - 8430
• a: 12.0382 ± 0.0017 Å
• b: 12.4997 ± 0.0017 Å
• c: 17.915 ± 0.003 Å
• α: 83.989 ± 0.01°
• β: 74.65 ± 0.01°
• γ: 85.987 ± 0.009°
• Cell volume: 2582.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No