Information card for entry 4303205

Structure parameters

• Formula: C37 H33 Fe2 N5 O4 P2 S2
• Calculated formula: C37 H33 Fe2 N5 O4 P2 S2
• SMILES: C[S]1[Fe]2([Fe]1(N=O)(N=O)S2)(N=O)N=O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(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: 10.9174 ± 0.0006 Å
• b: 12.6596 ± 0.0006 Å
• c: 16.2783 ± 0.0008 Å
• α: 90°
• β: 103.465 ± 0.003°
• γ: 90°
• Cell volume: 2187.98 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1106
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No