Information card for entry 4104012

Structure parameters

• Formula: C22 H21 Fe N4 O2 P
• Calculated formula: C22 H21 Fe N4 O2 P
• SMILES: [Fe]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N=O)(N=O)[n]1cn(C)cc1
• Title of publication: Dinitrosyl Iron Complexes (DNICs) Bearing O-Bound Nitrito Ligand: Reversible Transformation between the Six-Coordinate {Fe(NO)2}9[(1-MeIm)2(η2-ONO)Fe(NO)2] (g= 2.013) and Four-Coordinate {Fe(NO)2}9[(1-MeIm)(ONO)Fe(NO)2] (g= 2.03)
• Authors of publication: Fu-Te Tsai; Ting-Shen Kuo; Wen-Feng Liaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3426 - 3427
• a: 9.5191 ± 0.0002 Å
• b: 19.0746 ± 0.0004 Å
• c: 13.2434 ± 0.0003 Å
• α: 90°
• β: 92.521 ± 0.001°
• γ: 90°
• Cell volume: 2402.32 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0617
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No