Information card for entry 7000409

Structure parameters

• Formula: C12 H12 Fe2 N6 O4 S2
• Calculated formula: C12 H12 Fe2 N6 O4 S2
• SMILES: c1(cccc(C)n1)[S]1[Fe]2(N=O)(N=O)[S](c3cccc(C)n3)[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: 6.3865 ± 0.0007 Å
• b: 7.0898 ± 0.0008 Å
• c: 10.6042 ± 0.0013 Å
• α: 73.929 ± 0.007°
• β: 87.184 ± 0.007°
• γ: 70.935 ± 0.007°
• Cell volume: 435.62 ± 0.09 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 all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No