Information card for entry 1571896

Structure parameters

• Formula: C54 H98 Fe2 I2 P4
• Calculated formula: C54 H98 Fe2 I2 P4
• SMILES: I[Fe]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)CC[c]12[c]3([c]4([c]6([c]1(C)[Fe]12346(I)[P](CC[P]1(CCC)CCC)(CCC)CCC)C)C)C)[P](CC[P]5(CCC)CCC)(CCC)CCC.c1ccccc1
• Title of publication: Oxidatively-induced C(sp³)-C(sp³) bond formation at a tucked-in iron(iii) complex.
• Authors of publication: Zurakowski, Joseph A.; Durfy, Connor S.; Stocek, Noah B.; Fanchini, Giovanni; Drover, Marcus W.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10359 - 10365
• a: 8.878 ± 0.005 Å
• b: 11.878 ± 0.008 Å
• c: 15.7 ± 0.008 Å
• α: 69.02 ± 0.03°
• β: 75.24 ± 0.03°
• γ: 75.18 ± 0.03°
• Cell volume: 1469.8 ± 1.5 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No