Information card for entry 4337032

Structure parameters

• Formula: C16 H37 Fe N4 O8 S2
• Calculated formula: C16 H37 Fe N4 O8 S2
• 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: 10.6804 ± 0.0006 Å
• b: 14.6441 ± 0.0011 Å
• c: 16.5578 ± 0.0009 Å
• α: 90°
• β: 103.811 ± 0.004°
• γ: 90°
• Cell volume: 2514.8 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No