Information card for entry 7000410

Structure parameters

• Formula: C12 H14 Fe2 N8 O4 S2
• Calculated formula: C12 H14 Fe2 N8 O4 S2
• SMILES: N(=O)[Fe]12(N=O)[S](c3nc(cc(C)n3)C)[Fe]2(N=O)(N=O)[S]1c1nc(cc(C)n1)C
• Title of publication: Neutral and reduced Roussin's red salt ester [Fe2(μ-RS)2(NO)4] (R = n-Pr, t-Bu, 6-methyl-2-pyridyl and 4,6-dimethyl-2-pyrimidyl): synthesis, X-ray crystal structures, spectroscopic, electrochemical and density functional theoretical investigations
• Authors of publication: Wang, Rongming; Camacho-Fernandez, Miguel A.; Xu, Wei; Zhang, Jian; Li, Lijuan
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 5
• Pages of publication: 777 - 786
• a: 19.9018 ± 0.0001 Å
• b: 19.9018 ± 0.0001 Å
• c: 10.0627 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3985.65 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No