Information card for entry 7000408

Structure parameters

• Formula: C6 H14 Fe2 N4 O4 S2
• Calculated formula: C6 H14 Fe2 N4 O4 S2
• SMILES: C(CC)[S]1[Fe]2(N=O)(N=O)[S](CCC)[Fe]12(N=O)N=O
• 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: 5.0016 ± 0.0005 Å
• b: 7.9562 ± 0.0009 Å
• c: 9.4709 ± 0.0009 Å
• α: 77.803 ± 0.007°
• β: 80.488 ± 0.007°
• γ: 79.337 ± 0.007°
• Cell volume: 358.88 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No