Information card for entry 4132244

Structure parameters

• Formula: C43.83 H62.62 Fe Li N2 O2 P2 S Si
• Calculated formula: C43.834 H62.623 Fe Li N2 O2 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: 19.3145 ± 0.0016 Å
• b: 13.0291 ± 0.0011 Å
• c: 35.412 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8911.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 9
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No