Information card for entry 4123681

Structure parameters

• Common name: Compound6
• Formula: C51 H71 Fe N4 Si
• Calculated formula: C51 H71 Fe N4 Si
• SMILES: c1(c(cccc1C(C)C)C(C)C)N([Si](C)(C)C)[Fe](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C#[N]c1c(cccc1C)C
• Title of publication: Synthesis, characterization, and alkyne trimerization catalysis of a heteroleptic two-coordinate fe(i) complex.
• Authors of publication: Lipschutz, Michael I.; Chantarojsiri, Teera; Dong, Yuyang; Tilley, T. Don
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6366 - 6372
• a: 12.151 ± 0.0006 Å
• b: 21.9509 ± 0.0011 Å
• c: 17.7959 ± 0.0009 Å
• α: 90°
• β: 95.241 ± 0.003°
• γ: 90°
• Cell volume: 4726.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No