Information card for entry 4331783

Structure parameters

• Formula: C10 H20 Fe N4 O3 S4
• Calculated formula: C10 H20 Fe N4 O3 S4
• SMILES: [Fe]12([S]=C(S1)N(CC)CC)([S]=C(S2)N(CC)CC)(N(=O)=O)N=O
• Title of publication: Nitrate-to-Nitrite-to-Nitric Oxide Conversion Modulated by Nitrate-Containing {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC)
• Authors of publication: Fu-Te Tsai; Yu-Ching Lee; Ming-Hsi Chiang; Wen-Feng Liaw
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 464 - 473
• a: 10.1784 ± 0.0005 Å
• b: 16.0459 ± 0.0008 Å
• c: 11.2136 ± 0.0005 Å
• α: 90°
• β: 101.659 ± 0.001°
• γ: 90°
• Cell volume: 1793.64 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No