Information card for entry 4505675

Structure parameters

• Common name: C60^.^μ-O[Fe(OEP)]~2~^.^benzene
• Formula: C138 H94 Fe2 N8 O
• Calculated formula: C138 H94 Fe2 N8 O
• SMILES: c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c5c9c5c4c4c3c8c3c2c2c7c%10c1c1c2c3c4c5c61.[Fe]123(O[Fe]456[n]7c8=Cc9n6c(C=c6[n]5c(C=c5n4c(=Cc7c(c8CC)CC)c(c5CC)CC)c(c6CC)CC)c(c9CC)CC)[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.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: 17.1533 ± 0.0006 Å
• b: 24.0768 ± 0.0009 Å
• c: 23.5407 ± 0.0009 Å
• α: 90°
• β: 102.194 ± 0.001°
• γ: 90°
• Cell volume: 9502.9 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No