Information card for entry 4132243

Structure parameters

• Formula: C76 H98 Fe2 N2 O P4 S2 Si2
• Calculated formula: C76 H97.662 Fe2 N2 O P4 S2 Si2
• 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: 20.071 ± 0.0009 Å
• b: 17.5234 ± 0.0008 Å
• c: 21.7136 ± 0.0009 Å
• α: 90°
• β: 106.65 ± 0.002°
• γ: 90°
• Cell volume: 7316.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No