Information card for entry 4327284

Structure parameters

• Common name: holph18
• Formula: C35 H51 Fe N2
• Calculated formula: C35 H51 Fe N2
• SMILES: [Fe]12([N](=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C](#[C]2CC)CC
• 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: 17.12 ± 0.002 Å
• b: 17.11 ± 0.002 Å
• c: 23.544 ± 0.003 Å
• α: 90°
• β: 103.72 ± 0.002°
• γ: 90°
• Cell volume: 6699.8 ± 1.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No