Information card for entry 1503948

Structure parameters

• Formula: C40 H28 I2 O2
• Calculated formula: C40 H28 I2 O2
• SMILES: IC[C@@H]1[C@]2(C(=C3[C@@]([C@@H]1CI)(C(=O)c1ccccc31)C)c1cccc3c(c4c5ccccc5C(=O)c4c2c13)c1ccccc1)C.IC[C@H]1[C@@]2(C(=C3[C@]([C@H]1CI)(C(=O)c1ccccc31)C)c1cccc3c(c4c5ccccc5C(=O)c4c2c13)c1ccccc1)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: 11.0096 ± 0.0009 Å
• b: 11.961 ± 0.001 Å
• c: 23.52 ± 0.002 Å
• α: 90°
• β: 96.074 ± 0.001°
• γ: 90°
• Cell volume: 3079.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No