Information card for entry 4119870

Structure parameters

• Formula: C22 H26 Fe N4 O3
• Calculated formula: C22 H26 Fe N4 O3
• SMILES: [Fe](N=O)(N=O)(C#[O])=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Carbon Monoxide Induced Reductive Elimination of Disulfide in an N-Heterocyclic Carbene (NHC)/ Thiolate Dinitrosyl Iron Complex (DNIC)
• Authors of publication: Randara Pulukkody; Samuel J. Kyran; Ryan D. Bethel; Chung-Hung Hsieh; Michael B. Hall; Donald J. Darensbourg; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8423 - 8430
• a: 18.767 ± 0.005 Å
• b: 7.5444 ± 0.0019 Å
• c: 16.488 ± 0.004 Å
• α: 90°
• β: 106.007 ± 0.003°
• γ: 90°
• Cell volume: 2244 ± 1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No