Information card for entry 4117742

Structure parameters

• Formula: C66 H44 F6 Fe N4 O2 Sb
• Calculated formula: C66 H44 F6 Fe N4 O2 Sb
• SMILES: C1(=c2ccc3=C(c4ccccc4)c4[n]5[Fe]6(n23)([n]2c1ccc2=C(c1ccc(C(=c5cc4)c2ccccc2)n61)c1ccccc1)([O]=Cc1c2ccccc2ccc1)[O]=Cc1c2ccccc2ccc1)c1ccccc1.F[Sb](F)(F)(F)(F)[F-]
• Title of publication: Cationic Iron(III) Porphyrin-Catalyzed [4 + 2] Cycloaddition of Unactivated Aldehydes with Simple Dienes
• Authors of publication: Kyohei Fujiwara; Takuya Kurahashi; Seijiro Matsubara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5512 - 5515
• a: 8.8983 ± 0.0008 Å
• b: 11.7819 ± 0.001 Å
• c: 13.7805 ± 0.0012 Å
• α: 73.889 ± 0.002°
• β: 79.976 ± 0.002°
• γ: 79.465 ± 0.002°
• Cell volume: 1352.9 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0508
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No