Information card for entry 4306865

Structure parameters

• Common name: HOLJV54
• Formula: C39 H61 Fe N3
• Calculated formula: C39 H61 Fe N3
• SMILES: [Fe]1([N](c2c(cccc2C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)([N]#CC(C)(C)C)CC(C)(C)C
• 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: 10.3029 ± 0.0007 Å
• b: 16.3575 ± 0.0011 Å
• c: 11.8844 ± 0.0008 Å
• α: 90°
• β: 104.83 ± 0.001°
• γ: 90°
• Cell volume: 1936.2 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No