Information card for entry 4306868

Structure parameters

• Formula: C36 H53 F3 Fe N2 O3 S
• Calculated formula: C36 H53 F3 Fe N2 O3 S
• SMILES: [Fe]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[O]=S(O2)(=O)C(F)(F)F
• Title of publication: Quantitative Geometric Descriptions of the Belt Iron Atoms of the Iron-Molybdenum Cofactor of Nitrogenase and Synthetic Iron(II) Model Complexes
• Authors of publication: Javier Vela; Jordi Cirera; Jeremy M. Smith; Rene J. Lachicotte; Christine J. Flaschenriem; Santiago Alvarez; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 60 - 71
• a: 9.7581 ± 0.0012 Å
• b: 17.336 ± 0.002 Å
• c: 21.989 ± 0.003 Å
• α: 90°
• β: 95.194 ± 0.002°
• γ: 90°
• Cell volume: 3704.5 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No