Information card for entry 4132247

Structure parameters

• Formula: C56.55 H86.19 Fe N2 Na O8.45 P2 S Si
• Calculated formula: C56.55 H86.2 Fe N2 Na O8.45 P2 S Si
• SMILES: c1c(c2cccc3[Si]45c6ccccc6[P](C(C)C)(C(C)C)[Fe]5([N]#N)([P](c5c4cccc5)(C(C)C)C(C)C)[S]c23)cccc1.CCCCC.[O]12CC[O]3CC[O]4CC[O](CC1)[Na]234156[O]2CC[O]1CC[O]5CC[O]6CC2.O1CCCC1
• 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: 14.404 ± 0.0017 Å
• b: 20.067 ± 0.002 Å
• c: 21.317 ± 0.003 Å
• α: 90°
• β: 109.234 ± 0.004°
• γ: 90°
• Cell volume: 5817.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 9
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No