Information card for entry 7132974

Structure parameters

• Formula: C78 H64 F4 Fe N2 P2
• Calculated formula: C78 H64 F4 Fe N2 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: 29.4666 ± 0.0015 Å
• b: 13.8824 ± 0.0007 Å
• c: 16.5411 ± 0.0007 Å
• α: 90°
• β: 114.212 ± 0.0014°
• γ: 90°
• Cell volume: 6171.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• 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