Information card for entry 4123684

Structure parameters

• Common name: Compound1
• Formula: C42 H62 Fe N3 Si
• Calculated formula: C42 H62 Fe N3 Si
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)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: 13.5867 ± 0.001 Å
• b: 18.2296 ± 0.0014 Å
• c: 17.4115 ± 0.0012 Å
• α: 90°
• β: 93.663 ± 0.004°
• γ: 90°
• Cell volume: 4303.7 ± 0.5 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: 0.0371
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No