Information card for entry 4104011

Structure parameters

• Formula: C20 H36 Fe N7 O10
• Calculated formula: C20 H36 Fe N7 O10
• SMILES: c1[n](ccn1C)[Fe]1(N=O)(N=O)([n]2ccn(C)c2)[O]=NO1.C1COCCOCCOCCOCCOCCO1
• 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: 13.2996 ± 0.0003 Å
• b: 13.4256 ± 0.0003 Å
• c: 15.8455 ± 0.0003 Å
• α: 90°
• β: 97.951 ± 0.001°
• γ: 90°
• Cell volume: 2802.1 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No