Information card for entry 4305372

Structure parameters

• Formula: C40 H40 Fe2 N5 O4 P2 S2
• Calculated formula: C40 H40 Fe2 N5 O4 P2 S2
• SMILES: C(C)[S]1[Fe]2(N=O)(N=O)[S](CC)[Fe]12(N=O)N=O.c1(ccccc1)[P+](c1ccccc1)(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• 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: 25.8288 ± 0.0006 Å
• b: 11.4843 ± 0.0002 Å
• c: 17.7789 ± 0.0004 Å
• α: 90°
• β: 127.57 ± 0.001°
• γ: 90°
• Cell volume: 4179.97 ± 0.16 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No