Information card for entry 4333761

Structure parameters

• Formula: C40 H52 Fe K N4 O9
• Calculated formula: C36 H44 Fe K N4 O8
• SMILES: c1(ccccc1)N(c1ccccc1)[Fe](N=O)(N=O)N(c1ccccc1)c1ccccc1.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]23456
• Title of publication: Insight into One-Electron Oxidation of the {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC): Aminyl Radical Stabilized by [Fe(NO)2] Motif
• Authors of publication: Chih-Chin Tsou; Fu-Te Tsai; Huang-Yeh Chen; I-Jui Hsu; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1631 - 1639
• a: 14.256 ± 0.003 Å
• b: 13.064 ± 0.003 Å
• c: 24.449 ± 0.005 Å
• α: 90°
• β: 95.777 ± 0.004°
• γ: 90°
• Cell volume: 4530.3 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No