Information card for entry 4132246

Structure parameters

• Formula: C36 H45 Fe N2 P2 S Si
• Calculated formula: C36 H45 Fe N2 P2 S Si
• Title of publication: An S = ¹/₂ Iron Complex Featuring N₂, Thiolate, and Hydride Ligands: Reductive Elimination of H₂ and Relevant Thermochemical Fe-H Parameters.
• Authors of publication: Gu, Nina X.; Oyala, Paul H.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 20
• Pages of publication: 6374 - 6382
• a: 15.8933 ± 0.0007 Å
• b: 12.1269 ± 0.0005 Å
• c: 17.6931 ± 0.0007 Å
• α: 90°
• β: 91.91 ± 0.002°
• γ: 90°
• Cell volume: 3408.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No