Information card for entry 4305374

Structure parameters

• Formula: C24 H50 Fe2 N4 Na O12 S2
• Calculated formula: C24 H50 Fe2 N4 Na O12 S2
• SMILES: C(C)[S]1[Fe]2(N=O)(N=O)[S](CC)[Fe]12(N=O)N=O.C1[O]([Na]23456([O]7CCCC7)[O]7CCCC7)CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6C1
• 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: 20.7703 ± 0.0006 Å
• b: 12.5442 ± 0.0004 Å
• c: 14.3511 ± 0.0004 Å
• α: 90°
• β: 103.016 ± 0.002°
• γ: 90°
• Cell volume: 3643.06 ± 0.19 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: 0.0592
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No