Information card for entry 4327283

Structure parameters

• Common name: holjs107
• Formula: C41 H47 Fe N2
• Calculated formula: C37 H47 Fe N2
• SMILES: [Fe]12([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)C(=C2)c1ccccc1
• 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: 41.313 ± 0.005 Å
• b: 10.2832 ± 0.0012 Å
• c: 17.732 ± 0.002 Å
• α: 90°
• β: 107.267 ± 0.002°
• γ: 90°
• Cell volume: 7193.6 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0699
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No