Information card for entry 4117823

Structure parameters

• Formula: C61 H59 B Fe N6 O
• Calculated formula: C61 H59 B Fe N6 O
• SMILES: [Fe]12(OC(c3ccccc3)(c3ccccc3)c3ccccc3)=C3N(c4c(C)cc(cc4C)C)C=CN3[B](N3C=2N(c2c(cc(cc2C)C)C)C=C3)(N2C=CN(c3c(cc(cc3C)C)C)C=12)c1ccccc1
• Title of publication: N-O Bond Homolysis of an Iron(II) TEMPO Complex Yields an Iron(III) Oxo Intermediate
• Authors of publication: Jeremy M. Smith; Derick E. Mayberry; Charles G. Margarit; Jörg Sutter; Haobin Wang; Karsten Meyer; Ranko P. Bontchev
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 6516 - 6519
• a: 12.1292 ± 0.0004 Å
• b: 12.236 ± 0.0004 Å
• c: 17.9044 ± 0.0006 Å
• α: 98.278 ± 0.002°
• β: 99.104 ± 0.002°
• γ: 100.639 ± 0.002°
• Cell volume: 2537.27 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No