Information card for entry 1568418

Structure parameters

• Formula: C51 H70 Fe N4
• Calculated formula: C51 H70 Fe N4
• Title of publication: Spin polarization assisted facile C-H activation by an <i>S</i> = 1 iron(iv)-bisimido complex: a comprehensive spectroscopic and theoretical investigation.
• Authors of publication: Xiong, Jin; Liu, Qing; Lavina, Barbara; Hu, Michael Y.; Zhao, Jiyong; Alp, Esen E.; Deng, Liang; Ye, Shengfa; Guo, Yisong
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2808 - 2820
• a: 23.1585 ± 0.0007 Å
• b: 9.2604 ± 0.0003 Å
• c: 23.5718 ± 0.0007 Å
• α: 90°
• β: 114.448 ± 0.002°
• γ: 90°
• Cell volume: 4601.9 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 4
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No