Information card for entry 4119871

Structure parameters

• Formula: C58 H72 Fe2 N8 O5 S2
• Calculated formula: C58 H72 Fe2 N8 O5 S2
• 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: 16.241 ± 0.004 Å
• b: 8.1981 ± 0.0019 Å
• c: 22.138 ± 0.005 Å
• α: 90°
• β: 92.64 ± 0.009°
• γ: 90°
• Cell volume: 2944.4 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0995
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No