Information card for entry 4309207

Structure parameters

• Common name: HOLYY16
• Formula: C43 H59 Fe N2
• Calculated formula: C43 H59 Fe N2
• SMILES: [Fe]12([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)C(C)(C)C)c1c(C(C)C)cccc1C(C)C)[CH]#[C]2c1ccccc1
• Title of publication: Mössbauer, Electron Paramagnetic Resonance, and Crystallographic Characterization of a High-Spin Fe(I) Diketiminate Complex with Orbital Degeneracy
• Authors of publication: Sebastian A. Stoian; Ying Yu; Jeremy M. Smith; Patrick L. Holland; Emile L. Bominaar; Eckard Münck
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4915 - 4922
• a: 9.5241 ± 0.0011 Å
• b: 26.647 ± 0.003 Å
• c: 15.512 ± 0.0018 Å
• α: 90°
• β: 100.199 ± 0.002°
• γ: 90°
• Cell volume: 3874.6 ± 0.8 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: 0.0547
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No