Information card for entry 4129489

Structure parameters

• Common name: holna06
• Formula: C84 H139 Fe2 N6 Na O8 S
• Calculated formula: C84 H139 Fe2 N6 Na O8 S
• SMILES: [Fe]123(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)[Fe]3([H]1)(S2)N(C(=CC(=[N]3c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.[Na]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.CCOCC.CCOCC
• 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: 13.876 ± 0.002 Å
• b: 15.61 ± 0.003 Å
• c: 20.119 ± 0.003 Å
• α: 87.134 ± 0.003°
• β: 87.195 ± 0.003°
• γ: 76.886 ± 0.003°
• Cell volume: 4235.7 ± 1.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.1345
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No