Information card for entry 4337033

Structure parameters

• Formula: C52 H96 Fe2 N6 O22 S4
• Calculated formula: C52 H96 Fe2 N6 O22 S4
• SMILES: C(C[NH3+])S[Fe](N=O)(N=O)Sc1ccccc1.C1OCCOCCOCCOCCOCCOC1.C1OCCOCCOCCOCCOCCOC1.C(C[NH3+])S[Fe](N=O)(N=O)Sc1ccccc1.C1OCCOCCOCCOCCOCCOC1
• 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: 8.203 ± 0.003 Å
• b: 13.821 ± 0.005 Å
• c: 15.719 ± 0.004 Å
• α: 107.632 ± 0.007°
• β: 95.624 ± 0.009°
• γ: 97.094 ± 0.01°
• Cell volume: 1668 ± 1 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: 0.1751
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No