Information card for entry 4305371

Structure parameters

• Formula: C4 H10 Fe2 N4 O4 S2
• Calculated formula: C4 H10 Fe2 N4 O4 S2
• SMILES: C(C)[S]1[Fe]2(N=O)(N=O)[S](CC)[Fe]12(N=O)N=O
• Title of publication: Anionic Roussin's Red Esters (RREs) syn-/anti-[Fe(μ-SEt)(NO)2]2-: the Critical Role of Thiolate Ligands in Regulating the Transformation of RREs into Dinitrosyl Iron Complexes and the Anionic RREs
• Authors of publication: Tsai-Te Lu; Chih-Chin Tsou; Hsiao-Wen Huang; I-Jui Hsu; Jin-Ming Chen; Ting-Shen Kuo; Yu Wang; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 6040 - 6050
• a: 6.9021 ± 0.0011 Å
• b: 12.4943 ± 0.0019 Å
• c: 7.7037 ± 0.0012 Å
• α: 90°
• β: 112.764 ± 0.002°
• γ: 90°
• Cell volume: 612.6 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0193
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No