Information card for entry 4129490

Structure parameters

• Formula: C93 H141 Fe2 N6 Na O8 S
• Calculated formula: C93 H141 Fe2 N6 Na O8 S
• SMILES: [Fe]12(S[Fe]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)[C]2#Cc2cc(ccc2)C)[N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.[Na]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.O1CCCC1.O1CCCC1
• 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: 13.2765 ± 0.0007 Å
• b: 17.6732 ± 0.001 Å
• c: 19.26 ± 0.0014 Å
• α: 94.225 ± 0.007°
• β: 94.85 ± 0.007°
• γ: 95.622 ± 0.007°
• Cell volume: 4466 ± 0.5 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: 0.2229
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No