Information card for entry 4333111

Structure parameters

• Formula: C54 H45 Fe N2 O P2 S3
• Calculated formula: C54 H45 Fe N2 O P2 S3
• SMILES: [Fe](Sc1ccccc1)(Sc1ccccc1)(Sc1ccccc1)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: 10.1411 ± 0.0006 Å
• b: 24.0087 ± 0.0013 Å
• c: 11.1545 ± 0.0006 Å
• α: 90°
• β: 102.462 ± 0.001°
• γ: 90°
• Cell volume: 2651.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No