Information card for entry 4337030

Structure parameters

• Formula: C15 H31 Fe2 N5 O11 S
• Calculated formula: C15 H31 Fe2 N5 O11 S
• 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: 10.8834 ± 0.0006 Å
• b: 10.7139 ± 0.0006 Å
• c: 22.0706 ± 0.0011 Å
• α: 90°
• β: 98.478 ± 0.002°
• γ: 90°
• Cell volume: 2545.4 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No