Information card for entry 7132971

Structure parameters

• Formula: C52 H46 F3 Fe N3 P2
• Calculated formula: C52 H46 F3 Fe N3 P2
• SMILES: [Fe]1234([P](c5ccccc5)(c5c(N2CC[N]3(C=C4c2ccc(cc2)C(F)(F)F)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc5)c1ccccc1)C#[N]C(C)(C)C
• Title of publication: <i>Z</i>-selective dimerization of terminal alkynes by a (PNNP)Fe^II complex.
• Authors of publication: Stevens, Jeremiah E.; Miller, Justin D.; Fitzsimmons, Matthew C.; Moore, Curtis E.; Thomas, Christine M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 39
• Pages of publication: 5169 - 5172
• a: 11.711 ± 0.0005 Å
• b: 12.5996 ± 0.0005 Å
• c: 16.8271 ± 0.0008 Å
• α: 96.344 ± 0.0014°
• β: 100.608 ± 0.0015°
• γ: 116.094 ± 0.0013°
• Cell volume: 2139.53 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No