Information card for entry 4129488

Structure parameters

• Common name: holtd02
• Formula: C70 H111 Fe2 N4 Na O3 S
• Calculated formula: C69.996 H110.992 Fe2 N4 Na O2.999 S
• SMILES: [O](CC)(CC)[Na]([O]1CCCC1)[S]1[Fe]2([H][Fe]31N(c1c(C(C)C)cccc1C(C)C)C(=CC(=[N]3c1c(cccc1C(C)C)C(C)C)C)C)[N](=C(C)C=C(N2c1c(C(C)C)cccc1C(C)C)C)c1c(cccc1C(C)C)C(C)C.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: 47.214 ± 0.007 Å
• b: 12.7204 ± 0.0019 Å
• c: 23.732 ± 0.004 Å
• α: 90°
• β: 102.646 ± 0.002°
• γ: 90°
• Cell volume: 13907 ± 4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No