Information card for entry 4303204

Structure parameters

• Formula: C38 H35 Fe2 N5 O4 P2 S2
• Calculated formula: C38 H35 Fe2 N5 O4 P2 S2
• SMILES: [Fe]12([Fe]([S]1CC)(S2)(N=O)N=O)(N=O)N=O.[P](=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Anionic Mixed Thiolate-Sulfide-Bridged Roussin's Red Esters [(NO)2Fe(μ-SR)(μ-S)Fe(NO)2]- (R = Et, Me, Ph): A Key Intermediate for Transformation of Dinitrosyl Iron Complexes (DNICs) to [2Fe-2S] Clusters
• Authors of publication: Tsai-Te Lu; Hsiao-Wen Huang; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9027 - 9035
• a: 9.3297 ± 0.0002 Å
• b: 13.5754 ± 0.0003 Å
• c: 16.2608 ± 0.0004 Å
• α: 103.486 ± 0.001°
• β: 103.043 ± 0.001°
• γ: 92.576 ± 0.001°
• Cell volume: 1940.67 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No