Information card for entry 4133706

Structure parameters

• Formula: C42 H51 Fe N8 O
• Calculated formula: C42 H51 Fe N8 O
• SMILES: [Fe]12(N=O)=C3N(CCN(CCN4C=1N(C=C4)c1c(cc(cc1C)C)C)CCN1C=2N(C=C1)c1c(cc(cc1C)C)C)C=CN3c1c(cc(cc1C)C)C
• Title of publication: A Series of Iron Nitrosyl Complexes {Fe-NO}^6-9 and a Fleeting {Fe-NO}¹⁰ Intermediate en Route to a Metalacyclic Iron Nitrosoalkane.
• Authors of publication: Keilwerth, Martin; Hohenberger, Johannes; Heinemann, Frank W.; Sutter, Jörg; Scheurer, Andreas; Fang, Huayi; Bill, Eckhard; Neese, Frank; Ye, Shengfa; Meyer, Karsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 43
• Pages of publication: 17217 - 17235
• a: 12.2658 ± 0.0019 Å
• b: 17.831 ± 0.003 Å
• c: 17.641 ± 0.003 Å
• α: 90°
• β: 91.921 ± 0.004°
• γ: 90°
• Cell volume: 3856.1 ± 1.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No