Information card for entry 4309346

Structure parameters

• Formula: C100 H86 Fe2 N4 P4 S6
• Calculated formula: C100 H86 Fe2 N4 P4 S6
• SMILES: c1(ccccc1)S[Fe]12(S[Fe]2(S1)(Sc1ccccc1)Sc1ccccc1)Sc1ccccc1.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• 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: 11.3264 ± 0.001 Å
• b: 14.1687 ± 0.0013 Å
• c: 14.7006 ± 0.0013 Å
• α: 101.842 ± 0.002°
• β: 107.539 ± 0.002°
• γ: 96.447 ± 0.002°
• Cell volume: 2162.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No