Information card for entry 4080483

Structure parameters

• Formula: C59 H42 B F15 Fe Ni O3 P2
• Calculated formula: C59 H42 B F15 Fe Ni O3 P2
• SMILES: [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)[O]=C1C(C)[Ni]2(O1)[P](c1ccccc1)(c1ccccc1)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[cH]3[cH]9[cH]8[cH]7[c]13[P]2(c1ccccc1)c1ccccc1.CCOCC
• Title of publication: Lewis Acid Induced β-Elimination from a Nickelalactone: Efforts toward Acrylate Production from CO2and Ethylene
• Authors of publication: Jin, Dong; Schmeier, Timothy J.; Williard, Paul G.; Hazari, Nilay; Bernskoetter, Wesley H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2152
• a: 13.4775 ± 0.0019 Å
• b: 23.346 ± 0.003 Å
• c: 17.54 ± 0.003 Å
• α: 90°
• β: 99.228 ± 0.003°
• γ: 90°
• Cell volume: 5447.5 ± 1.4 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No