Information card for entry 4337031

Structure parameters

• Formula: C16 H36 Fe2 N6 O10 S2
• Calculated formula: C16 H36 Fe2 N6 O10 S2
• SMILES: C(CN)[S]1[Fe]2(N=O)(N=O)[S](CCN)[Fe]12(N=O)N=O.C1COCCOCCOCCOCCOCCO1
• Title of publication: Formation Pathway of Roussin's Red Ester (RRE) via the Reaction of a {Fe(NO)2}10 Dinitrosyliron Complex (DNIC) and Thiol: Facile Synthetic Route for Synthesizing Cysteine-Containing DNIC
• Authors of publication: Chung-Yen Lu; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13918 - 13926
• a: 9.002 ± 0.002 Å
• b: 11.907 ± 0.003 Å
• c: 15.175 ± 0.004 Å
• α: 69.492 ± 0.004°
• β: 73.004 ± 0.004°
• γ: 69.942 ± 0.004°
• Cell volume: 1403.4 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No