Information card for entry 1549707

Structure parameters

• Common name: Fe(IV)-nitroxyl
• Chemical name: [Fe(NO)(TAML)]-
• Formula: C47 H52 Fe N5 O6 P
• Calculated formula: C47 H52 Fe N5 O6 P
• SMILES: [Fe]123(N4C(=O)C(N2C(=O)C(C(=O)N3C(C(=O)N1c1c4cccc1)(C)C)(C)C)(C)C)N=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: A mononuclear nonheme {FeNO}⁶ complex: synthesis and structural and spectroscopic characterization.
• Authors of publication: Hong, Seungwoo; Yan, James J.; Karmalkar, Deepika G.; Sutherlin, Kyle D.; Kim, Jin; Lee, Yong-Min; Goo, Yire; Mascharak, Pradip K.; Hedman, Britt; Hodgson, Keith O.; Karlin, Kenneth D.; Solomon, Edward I.; Nam, Wonwoo
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 34
• Pages of publication: 6952 - 6960
• a: 12.7848 ± 0.0008 Å
• b: 13.0223 ± 0.0008 Å
• c: 13.1304 ± 0.0009 Å
• α: 93.792 ± 0.003°
• β: 92.468 ± 0.003°
• γ: 90.347 ± 0.003°
• Cell volume: 2179.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No