Information card for entry 4505676

Structure parameters

• Common name: 2C60^.^{Fe(OEPO)}~2~^.^4benzene
• Formula: C216 H110 Fe2 N8 O2
• Calculated formula: C216 H110 Fe2 N8 O2
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%11c%12c1c%10c7c1c2c2c8c3c3c4c(c9c56)c%11c3c2c%121.n12c3=Cc4[n]5[Fe]672[n]2c(C=c1c(c3CC)CC)c(c(c2=C(O[Fe]123[n]8c9=Cc%10n1c(C=c1[n]2c(C(=c2n3c(=Cc8c(c9CC)CC)c(c2CC)CC)O6)c(c1CC)CC)c(c%10CC)CC)c1n7c(c(c1CC)CC)C=c5c(c4CC)CC)CC)CC.c1ccccc1.c1ccccc1.c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c5c9c5c4c4c3c8c3c2c2c7c%10c1c1c2c3c4c5c61.c1ccccc1.c1ccccc1
• Title of publication: Cocrystallization of Binuclear Iron(III) Porphyrins with C60: Bending of μ-O{FeIII(Octaethylporphyrin)} and the First Structure of the Iron(III) Octaethyloxophlorin Dimer
• Authors of publication: Lee, Hon Man; Olmstead, Marilyn M.; Gross, Garrett G.; Balch, Alan L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 691
• a: 13.9535 ± 0.0014 Å
• b: 14.3027 ± 0.0014 Å
• c: 18.0856 ± 0.0018 Å
• α: 89.645 ± 0.002°
• β: 73.061 ± 0.002°
• γ: 78.488 ± 0.002°
• Cell volume: 3378.1 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.1439
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No