Information card for entry 1503950

Structure parameters

• Formula: C57.5 H40.5 Cl I2 O
• Calculated formula: C56 H37 Cl I2 O
• SMILES: IC[C@@H]1[C@@]2([C@@]3(C4C(c5ccccc5C=4Cl)=C3c3ccccc3)c3ccccc3C2=C2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@@]2([C@@H]1CI)C)C.IC[C@H]1[C@]2([C@]3(C4C(c5ccccc5C=4Cl)=C3c3ccccc3)c3ccccc3C2=C2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@]2([C@H]1CI)C)C
• Title of publication: Synthesis of a C(56)H(40) hydrocarbon bearing a 54-carbon framework of C(60).
• Authors of publication: Wang, Kung K.; Wang, Yu-Hsuan; Yang, Hua; Akhmedov, Novruz G.; Petersen, Jeffrey L.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2527 - 2530
• a: 32.948 ± 0.003 Å
• b: 17.014 ± 0.001 Å
• c: 31.987 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17931 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No