Information card for entry 1503949

Structure parameters

• Formula: C58 H40 Cl4 I2 O2
• Calculated formula: C57 H38 Cl2 I2 O2
• SMILES: IC[C@@H]1[C@@]2(c3c4C(=O)c5ccccc5c4c(c4cccc(c34)[C@@H]2[C@@H]2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@@]2([C@@H]1CI)C)c1ccccc1)C.ClCCl.IC[C@H]1[C@]2(c3c4C(=O)c5ccccc5c4c(c4cccc(c34)[C@H]2[C@H]2c3cccc4c3c(c3c(c4c4ccccc4)c4ccccc4C3=O)[C@]2([C@H]1CI)C)c1ccccc1)C.ClCCl
• 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: 10.2108 ± 0.0007 Å
• b: 14.0601 ± 0.0009 Å
• c: 18.1008 ± 0.0012 Å
• α: 88.627 ± 0.001°
• β: 88.322 ± 0.001°
• γ: 70.761 ± 0.001°
• Cell volume: 2452.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No