Information card for entry 4117822

Structure parameters

• Chemical name: (Phenyltris(3-mesitylimidazol-2-ylidine)borato) (2,2',6,6'-tetramethylpipyridylnitroxido)iron(II)
• Formula: C51 H62 B Fe N7 O
• Calculated formula: C51 H62 B Fe N7 O
• SMILES: [Fe]12(ON3C(CCCC3(C)C)(C)C)=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
• 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: 11.7577 ± 0.0004 Å
• b: 14.9817 ± 0.0005 Å
• c: 16.9882 ± 0.0005 Å
• α: 88.234 ± 0.002°
• β: 73.097 ± 0.002°
• γ: 86.124 ± 0.002°
• Cell volume: 2856.45 ± 0.16 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: 0.0457
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No