Information card for entry 1549708

Structure parameters

• Common name: Fe(III)(NO2)(TAML)
• Chemical name: Fe(III)-nitrito
• Formula: C51 H94 Fe N7 O6
• Calculated formula: C51 H94 Fe N7 O6
• SMILES: [Fe]123(ON=O)N4C(=O)C(C)(C)C(=O)N1C(C)(C)C(=O)N2c1ccccc1N3C(=O)C4(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 18.404 ± 0.004 Å
• b: 18.521 ± 0.004 Å
• c: 17.725 ± 0.003 Å
• α: 90°
• β: 102.745 ± 0.003°
• γ: 90°
• Cell volume: 5893 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2515
• Weighted residual factors for all reflections included in the refinement: 0.2745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No