Information card for entry 4129491

Structure parameters

• Formula: C77 H119 Fe2 N6 Na O8 S
• Calculated formula: C77 H119 Fe2 N6 Na O8 S
• SMILES: [Fe]1([N](=C(C)C=C(C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)OC=[O][Fe]1N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C.[O]12CC[N]34CC[O]5CC[O]6CC[N]78CC[O](CC1)[Na]123567[O](CC[O]1CC8)CC4
• Title of publication: Synthesis, Characterization, and Nitrogenase-Relevant Reactions of an Iron Sulfide Complex with a Bridging Hydride.
• Authors of publication: Arnet, Nicholas A.; Dugan, Thomas R.; Menges, Fabian S.; Mercado, Brandon Q.; Brennessel, William W.; Bill, Eckhard; Johnson, Mark A.; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 41
• Pages of publication: 13220 - 13223
• a: 12.7769 ± 0.0003 Å
• b: 13.07 ± 0.0003 Å
• c: 13.5779 ± 0.001 Å
• α: 104.326 ± 0.007°
• β: 110.612 ± 0.008°
• γ: 94.734 ± 0.007°
• Cell volume: 2020 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2281
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No