Information card for entry 4333112

Structure parameters

• Formula: C80 H80 Fe2 N6 O4 P4 S4
• Calculated formula: C40 H40 Fe N3 O2 P2 S2
• SMILES: [Fe](SCC)(SCC)(N=O)N=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Mononitrosyl Tris(Thiolate) Iron Complex [Fe(NO)(SPh)3]-and Dinitrosyl Iron Complex [(EtS)2Fe(NO)2]-: Formation Pathway of Dinitrosyl Iron Complexes (DNICs) from Nitrosylation of Biomimetic Rubredoxin [Fe(SR)4]2-/1-(R = Ph, Et)
• Authors of publication: Lu, Tsai-Te; Chiou, Show-Jen; Chen, Chun-Yu; Liaw, Wen-Feng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8799 - 8806
• a: 26.3429 ± 0.0009 Å
• b: 9.8941 ± 0.0003 Å
• c: 29.148 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7597.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No