Information card for entry 4327285

Structure parameters

• Common name: HOLYY17
• Formula: C37 H49 Fe N2
• Calculated formula: C37 H49 Fe N2
• SMILES: [Fe]12(N(C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[CH](c1ccccc1)=[CH2]2
• Title of publication: Binding Affinity of Alkynes and Alkenes to Low-Coordinate Iron
• Authors of publication: Ying Yu; Jeremy M. Smith; Christine J. Flaschenriem; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Pages of publication: 5742 - 5751
• a: 13.3997 ± 0.0004 Å
• b: 20.5608 ± 0.0007 Å
• c: 13.7746 ± 0.0005 Å
• α: 90°
• β: 110.356 ± 0.001°
• γ: 90°
• Cell volume: 3558 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No