Information card for entry 4309344

Structure parameters

• Formula: C52 H46 Fe N5 O4 P2 S2
• Calculated formula: C52 H46 Fe N5 O4 P2 S2
• SMILES: [Fe](Sc1ccccc1NC(=O)C)(Sc1ccccc1NC(=O)C)(N=O)N=O.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Dinitrosyl Iron Complexes (DNICs) [L2Fe(NO)2]- (L = Thiolate): Interconversion among {Fe(NO)2}9 DNICs, {Fe(NO)2}10 DNICs, and [2Fe-2S] Clusters, and the Critical Role of the Thiolate Ligands in Regulating NO Release of DNICs
• Authors of publication: Fu-Te Tsai; Show-Jen Chiou; Ming-Che Tsai; Ming-Li Tsai; Hsiao-Wen Huang; Ming-Hsi Chiang; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5872 - 5881
• a: 9.3075 ± 0.0004 Å
• b: 14.883 ± 0.0007 Å
• c: 35.2742 ± 0.0016 Å
• α: 90°
• β: 90.663 ± 0.001°
• γ: 90°
• Cell volume: 4886 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No