Information card for entry 7132973

Structure parameters

• Formula: C60 H52 F6 Fe N2 O P2
• Calculated formula: C60 H52 F6 Fe N2 O P2
• 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: 13.4659 ± 0.0008 Å
• b: 13.8415 ± 0.0008 Å
• c: 14.7796 ± 0.0009 Å
• α: 93.409 ± 0.0019°
• β: 105.088 ± 0.002°
• γ: 106.332 ± 0.0018°
• Cell volume: 2526.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• 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: Yes
• Has Fobs: No